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PUBCHEM-ZINC05252492

 MMsINC code: MMs03228304
Type: Neutral
Formula: C13H9ClN2O2S
SMILES:   Clc1ccc(cc1)\C=N\Sc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9ClN2O2S/c14-11-3-1-10(2-4-11)9-15-19-13-7-5-12(6-8-13)16(17)18/h1-9H/b15-9+

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Potential Energy
Epot(MMFF94)=81.2119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.746 g/mol  logS: -5.93794  SlogP: 4.3744  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.15136e-07  Sterimol/B1: 2.18356  Sterimol/B2: 2.18644  Sterimol/B3: 3.35879
  Sterimol/B4: 5.61459  Sterimol/L: 16.6284 
 
 Surface and Volume Properties
  Accessible surface: 502.574  Positive charged surface: 178.484  Negative charged surface: 324.09  Volume: 250
  Hydrophobic surface: 398.203  Hydrophilic surface: 104.371
 
 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.