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CHEMBRIDGE-ZINC00620718

 MMsINC code: MMs00636212
Type: Neutral
Formula: C13H7ClN2O2S
SMILES:   Clc1sc(cc1)\C=C(\C#N)/c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H7ClN2O2S/c14-13-6-5-12(19-13)7-10(8-15)9-1-3-11(4-2-9)16(17)18/h1-7H/b10-7+

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Potential Energy
Epot(MMFF94)=103.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.73 g/mol  logS: -5.66157  SlogP: 4.37388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486807  Sterimol/B1: 2.18976  Sterimol/B2: 3.44009  Sterimol/B3: 3.9643
  Sterimol/B4: 4.74807  Sterimol/L: 16.3121 
 
 Surface and Volume Properties
  Accessible surface: 489.724  Positive charged surface: 159.854  Negative charged surface: 329.87  Volume: 242.25
  Hydrophobic surface: 348.905  Hydrophilic surface: 140.819
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.