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OTAVA-ZINC05376674

 MMsINC code: MMs02595983
Type: Neutral
Formula: C17H16N2O2S
SMILES:   S\1\C(=C/c2oc(cc2)C)\C(=O)N/C/1=N/c1ccc(cc1C)C
InChI:   InChI=1/C17H16N2O2S/c1-10-4-7-14(11(2)8-10)18-17-19-16(20)15(22-17)9-13-6-5-12(3)21-13/h4-9H,1-3H3,(H,18,19,20)/b15-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -5.70864  SlogP: 4.09646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308751  Sterimol/B1: 2.93797  Sterimol/B2: 2.97942  Sterimol/B3: 3.50479
  Sterimol/B4: 6.3872  Sterimol/L: 17.7061 
 
 Surface and Volume Properties
  Accessible surface: 569.535  Positive charged surface: 334.78  Negative charged surface: 234.755  Volume: 296.125
  Hydrophobic surface: 468.546  Hydrophilic surface: 100.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.