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NCID-ZINC05008011

 MMsINC code: MMs02427285
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc(ccc2C)C)cc1[N+](=O)[O-]
InChI:   InChI=1/C14H13ClN2O4S/c1-9-3-4-10(2)13(7-9)16-22(20,21)11-5-6-12(15)14(8-11)17(18)19/h3-8,16H,1-2H3

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Potential Energy
Epot(MMFF94)=68.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -5.20563  SlogP: 3.66584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293851  Sterimol/B1: 2.53883  Sterimol/B2: 4.04513  Sterimol/B3: 4.78504
  Sterimol/B4: 7.54645  Sterimol/L: 11.7242 
 
 Surface and Volume Properties
  Accessible surface: 502.825  Positive charged surface: 206.051  Negative charged surface: 296.774  Volume: 277.75
  Hydrophobic surface: 366.597  Hydrophilic surface: 136.228
 
 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.