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CHEMDIV-ZINC06720976

 MMsINC code: MMs01000499
Type: Neutral
Formula: C13H12N2O2S2
SMILES:   S1C(NC(=O)C(C#N)=C1SCC)c1ccc(O)cc1
InChI:   InChI=1/C13H12N2O2S2/c1-2-18-13-10(7-14)11(17)15-12(19-13)8-3-5-9(16)6-4-8/h3-6,12,16H,2H2,1H3,(H,15,17)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.0574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.383 g/mol  logS: -4.52389  SlogP: 2.83758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295283  Sterimol/B1: 2.87751  Sterimol/B2: 4.31988  Sterimol/B3: 4.77564
  Sterimol/B4: 7.46377  Sterimol/L: 11.9407 
 
 Surface and Volume Properties
  Accessible surface: 485.14  Positive charged surface: 257.503  Negative charged surface: 227.637  Volume: 254.5
  Hydrophobic surface: 226.421  Hydrophilic surface: 258.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.