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PUBCHEM-ZINC02877665

 MMsINC code: MMs02951132
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1ccc(cc1)CS(=O)(=O)Nc1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C14H13ClN2O4S/c1-10-2-7-13(17(18)19)8-14(10)16-22(20,21)9-11-3-5-12(15)6-4-11/h2-8,16H,9H2,1H3

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Potential Energy
Epot(MMFF94)=70.8593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -4.67575  SlogP: 3.76492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714469  Sterimol/B1: 1.969  Sterimol/B2: 2.55422  Sterimol/B3: 4.19659
  Sterimol/B4: 8.25515  Sterimol/L: 15.1067 
 
 Surface and Volume Properties
  Accessible surface: 527.614  Positive charged surface: 208.886  Negative charged surface: 318.729  Volume: 278.875
  Hydrophobic surface: 381.405  Hydrophilic surface: 146.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.