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CHEMBRIDGE-ZINC02847042

 MMsINC code: MMs00726291
Type: Neutral
Formula: C21H14N2O2S
SMILES:   S(c1ccccc1\C=C(/C#N)\c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C21H14N2O2S/c22-15-18(16-10-12-19(13-11-16)23(24)25)14-17-6-4-5-9-21(17)26-20-7-2-1-3-8-20/h1-14H/b18-14+

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Potential Energy
Epot(MMFF94)=117.601 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: 0.075911  Sterimol/B1: 2.33399  Sterimol/B2: 3.58894  Sterimol/B3: 3.8809
  Sterimol/B4: 7.87594  Sterimol/L: 17.9906 
 
 Surface and Volume Properties
  Accessible surface: 605.967  Positive charged surface: 269.393  Negative charged surface: 336.574  Volume: 334.125
  Hydrophobic surface: 446.031  Hydrophilic surface: 159.936
 
 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.