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PUBCHEM-ZINC04702153

 MMsINC code: MMs03160407
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2)ccc1C
InChI:   InChI=1/C13H10Cl2N2O4S/c1-8-2-3-9(6-12(8)15)16-22(20,21)10-4-5-11(14)13(7-10)17(18)19/h2-7,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.205 g/mol  logS: -5.466  SlogP: 4.01082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194546  Sterimol/B1: 3.64355  Sterimol/B2: 3.78665  Sterimol/B3: 4.64469
  Sterimol/B4: 6.58162  Sterimol/L: 13.8138 
 
 Surface and Volume Properties
  Accessible surface: 516.279  Positive charged surface: 180.549  Negative charged surface: 335.73  Volume: 275.375
  Hydrophobic surface: 364.3  Hydrophilic surface: 151.979
 
 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.