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PUBCHEM-ZINC05392742

 MMsINC code: MMs03255999
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C13H10Cl2N2O4S/c1-8-2-4-10(7-12(8)17(18)19)16-22(20,21)13-6-9(14)3-5-11(13)15/h2-7,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0391 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: 0.103126  Sterimol/B1: 2.98612  Sterimol/B2: 3.75252  Sterimol/B3: 4.17996
  Sterimol/B4: 6.95654  Sterimol/L: 13.2234 
 
 Surface and Volume Properties
  Accessible surface: 511.743  Positive charged surface: 166.882  Negative charged surface: 344.861  Volume: 274.375
  Hydrophobic surface: 362.064  Hydrophilic surface: 149.679
 
 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.