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PUBCHEM-ZINC03028620

 MMsINC code: MMs02982608
Type: Neutral
Formula: C15H13ClN2O3S
SMILES:   Clc1ccccc1CSc1ccc(cc1[N+](=O)[O-])\C=N\OC
InChI:   InChI=1/C15H13ClN2O3S/c1-21-17-9-11-6-7-15(14(8-11)18(19)20)22-10-12-4-2-3-5-13(12)16/h2-9H,10H2,1H3/b17-9+

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Potential Energy
Epot(MMFF94)=96.8253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.799 g/mol  logS: -5.93236  SlogP: 4.7872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444002  Sterimol/B1: 2.00097  Sterimol/B2: 3.6367  Sterimol/B3: 4.73258
  Sterimol/B4: 8.28705  Sterimol/L: 18.3837 
 
 Surface and Volume Properties
  Accessible surface: 570.742  Positive charged surface: 298.076  Negative charged surface: 272.666  Volume: 292.25
  Hydrophobic surface: 440.963  Hydrophilic surface: 129.779
 
 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.