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PUBCHEM-ZINC03028540

 MMsINC code: MMs02982594
Type: Neutral
Formula: C14H11ClN2O3S
SMILES:   Clc1ccc(Sc2ccc(cc2[N+](=O)[O-])\C=N\OC)cc1
InChI:   InChI=1/C14H11ClN2O3S/c1-20-16-9-10-2-7-14(13(8-10)17(18)19)21-12-5-3-11(15)4-6-12/h2-9H,1H3/b16-9+

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Potential Energy
Epot(MMFF94)=89.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.772 g/mol  logS: -5.98832  SlogP: 4.3797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653852  Sterimol/B1: 3.25145  Sterimol/B2: 3.63485  Sterimol/B3: 3.71043
  Sterimol/B4: 9.09411  Sterimol/L: 15.253 
 
 Surface and Volume Properties
  Accessible surface: 547.898  Positive charged surface: 275.163  Negative charged surface: 272.736  Volume: 274.5
  Hydrophobic surface: 413.769  Hydrophilic surface: 134.129
 
 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.