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PUBCHEM-ZINC05249545

 MMsINC code: MMs03228036
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C14H13ClN2O4S/c1-9-3-4-11(7-10(9)2)16-22(20,21)14-8-12(17(18)19)5-6-13(14)15/h3-8,16H,1-2H3

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Potential Energy
Epot(MMFF94)=68.0461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -5.51908  SlogP: 3.66584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107466  Sterimol/B1: 2.7231  Sterimol/B2: 3.57066  Sterimol/B3: 4.53645
  Sterimol/B4: 7.44086  Sterimol/L: 13.0768 
 
 Surface and Volume Properties
  Accessible surface: 513.743  Positive charged surface: 202.459  Negative charged surface: 311.284  Volume: 277.75
  Hydrophobic surface: 356.78  Hydrophilic surface: 156.963
 
 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.