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PUBCHEM-ZINC06228858

 MMsINC code: MMs03623915
Type: Neutral
Formula: C19H14ClN3O2S
SMILES:   Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])\C=N\Nc2ccccc2)cc1
InChI:   InChI=1/C19H14ClN3O2S/c20-15-7-9-17(10-8-15)26-19-11-6-14(12-18(19)23(24)25)13-21-22-16-4-2-1-3-5-16/h1-13,22H/b21-13+

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Potential Energy
Epot(MMFF94)=135.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.859 g/mol  logS: -7.37669  SlogP: 5.8454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355725  Sterimol/B1: 3.61585  Sterimol/B2: 3.76714  Sterimol/B3: 4.85947
  Sterimol/B4: 9.15299  Sterimol/L: 15.8954 
 
 Surface and Volume Properties
  Accessible surface: 629.825  Positive charged surface: 274.79  Negative charged surface: 355.035  Volume: 338.75
  Hydrophobic surface: 491.205  Hydrophilic surface: 138.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.