ATT
  Mrv0541 02241213242D          

 23 24  0  0  0  0            999 V2000
    0.1148   -0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2977    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    2.2318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    1.6797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.0123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    2.1548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    0.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -0.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    0.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  1  0  0  0
  1 20  1  0  0  0  0
  1 23  1  6  0  0  0
  2 18  2  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07390

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)NC1=NN=C(S)S1)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=RKWXKADYTDWZIJ-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.827478000808256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
337.066716129

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15N5O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-methyl-3-phenyl-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.4576473583333331

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
337.421

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.60476673139141

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.758137657189992

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4336121704030709

> <JCHEM_POLAR_SURFACE_AREA>
96.00999999999999

> <JCHEM_REFRACTIVITY>
88.69839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-3-phenyl-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07390

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE

$$$$