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CHEMBRIDGE-ZINC02866132

 MMsINC code: MMs00729502
Type: Neutral
Formula: C21H14N2O2S
SMILES:   S(c1ccc(cc1)\C=C(\C#N)/c1cc([N+](=O)[O-])ccc1)c1ccccc1
InChI:   InChI=1/C21H14N2O2S/c22-15-18(17-5-4-6-19(14-17)23(24)25)13-16-9-11-21(12-10-16)26-20-7-2-1-3-8-20/h1-14H/b18-13-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.421 g/mol  logS: -7.65461  SlogP: 5.81018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12094  Sterimol/B1: 3.21621  Sterimol/B2: 5.43898  Sterimol/B3: 5.53934
  Sterimol/B4: 5.54722  Sterimol/L: 15.5102 
 
 Surface and Volume Properties
  Accessible surface: 599.341  Positive charged surface: 268.702  Negative charged surface: 330.639  Volume: 336.5
  Hydrophobic surface: 410.279  Hydrophilic surface: 189.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.