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PUBCHEM-ZINC03028628

 MMsINC code: MMs02982609
Type: Neutral
Formula: C15H13ClN2O3S
SMILES:   Clc1ccc(cc1)CSc1ccc(cc1[N+](=O)[O-])\C=N\OC
InChI:   InChI=1/C15H13ClN2O3S/c1-21-17-9-12-4-7-15(14(8-12)18(19)20)22-10-11-2-5-13(16)6-3-11/h2-9H,10H2,1H3/b17-9+

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Potential Energy
Epot(MMFF94)=95.5275 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: 0.0396065  Sterimol/B1: 1.99622  Sterimol/B2: 3.61737  Sterimol/B3: 3.61905
  Sterimol/B4: 8.29609  Sterimol/L: 19.5958 
 
 Surface and Volume Properties
  Accessible surface: 577.106  Positive charged surface: 295.63  Negative charged surface: 281.476  Volume: 293.75
  Hydrophobic surface: 443.841  Hydrophilic surface: 133.265
 
 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.