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OTAVA-ZINC05237149

 MMsINC code: MMs02590677
Type: Neutral
Formula: C15H13N3O2S
SMILES:   S\C(=N\N=C/c1ccccc1C(O)=O)\Nc1ccccc1
InChI:   InChI=1/C15H13N3O2S/c19-14(20)13-9-5-4-6-11(13)10-16-18-15(21)17-12-7-2-1-3-8-12/h1-10H,(H,19,20)(H2,17,18,21)/b16-10-

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Potential Energy
Epot(MMFF94)=107.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -4.7027  SlogP: 3.1166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215077  Sterimol/B1: 2.56024  Sterimol/B2: 3.26061  Sterimol/B3: 4.35192
  Sterimol/B4: 4.7274  Sterimol/L: 16.6492 
 
 Surface and Volume Properties
  Accessible surface: 529.568  Positive charged surface: 299.497  Negative charged surface: 230.071  Volume: 271.75
  Hydrophobic surface: 348.875  Hydrophilic surface: 180.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02590678
OTAVA-ZINC05237149