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OAKWOOD-ZINC02584882

 MMsINC code: MMs02547155
Type: Tautomer
Formula: C12H12N2OS
SMILES:   S1CC(=C(C(=O)N)C1=N)c1ccc(cc1)C
InChI:   InChI=1/C12H12N2OS/c1-7-2-4-8(5-3-7)9-6-16-12(14)10(9)11(13)15/h2-5,14H,6H2,1H3,(H2,13,15)/b14-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.307 g/mol  logS: -4.36471  SlogP: 1.95799  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085639  Sterimol/B1: 3.1155  Sterimol/B2: 3.35693  Sterimol/B3: 4.13581
  Sterimol/B4: 4.87234  Sterimol/L: 13.2461 
 
 Surface and Volume Properties
  Accessible surface: 431.083  Positive charged surface: 260.387  Negative charged surface: 170.696  Volume: 217
  Hydrophobic surface: 241.533  Hydrophilic surface: 189.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs02547154
OAKWOOD-ZINC02584882