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PUBCHEM-ZINC05417554

 MMsINC code: MMs03262647
Type: Neutral
Formula: C14H13ClN2O4S
SMILES:   Clc1cccc(NS(=O)(=O)c2cc([N+](=O)[O-])c(cc2)C)c1C
InChI:   InChI=1/C14H13ClN2O4S/c1-9-6-7-11(8-14(9)17(18)19)22(20,21)16-13-5-3-4-12(15)10(13)2/h3-8,16H,1-2H3

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Potential Energy
Epot(MMFF94)=72.0151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.787 g/mol  logS: -4.89218  SlogP: 3.66584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.262408  Sterimol/B1: 3.62975  Sterimol/B2: 4.48905  Sterimol/B3: 5.17354
  Sterimol/B4: 6.07031  Sterimol/L: 12.486 
 
 Surface and Volume Properties
  Accessible surface: 502.086  Positive charged surface: 208.793  Negative charged surface: 293.293  Volume: 277.25
  Hydrophobic surface: 363.272  Hydrophilic surface: 138.814
 
 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.