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PUBCHEM-ZINC05332473

 MMsINC code: MMs03242393
Type: Neutral
Formula: C14H11ClN2O4S
SMILES:   Clc1cc2-c3c(NS(=O)(=O)c2cc1)c(cc([N+](=O)[O-])c3C)C
InChI:   InChI=1/C14H11ClN2O4S/c1-7-5-11(17(18)19)8(2)13-10-6-9(15)3-4-12(10)22(20,21)16-14(7)13/h3-6,16H,1-2H3

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Potential Energy
Epot(MMFF94)=91.9376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.771 g/mol  logS: -5.67306  SlogP: 3.64624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757512  Sterimol/B1: 2.93889  Sterimol/B2: 3.05025  Sterimol/B3: 4.36821
  Sterimol/B4: 7.5626  Sterimol/L: 12.4231 
 
 Surface and Volume Properties
  Accessible surface: 491.583  Positive charged surface: 175.436  Negative charged surface: 309.898  Volume: 264.5
  Hydrophobic surface: 333.261  Hydrophilic surface: 158.322
 
 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.