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NCID-ZINC01718172

 MMsINC code: MMs02343545
Type: Neutral
Formula: C12H9N3O3S
SMILES:   S=C1NC(=CC(=O)N1)\C=N\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C12H9N3O3S/c16-10-5-9(14-12(19)15-10)6-13-8-3-1-7(2-4-8)11(17)18/h1-6H,(H,17,18)(H2,14,15,16,19)/b13-6+

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Potential Energy
Epot(MMFF94)=11.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.288 g/mol  logS: -3.86739  SlogP: 0.9753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198786  Sterimol/B1: 2.12216  Sterimol/B2: 3.54876  Sterimol/B3: 3.82585
  Sterimol/B4: 5.04552  Sterimol/L: 15.6401 
 
 Surface and Volume Properties
  Accessible surface: 483.042  Positive charged surface: 238.502  Negative charged surface: 244.54  Volume: 233.625
  Hydrophobic surface: 193.418  Hydrophilic surface: 289.624
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02343546
NCID-ZINC01718172