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PUBCHEM-ZINC05417549

 MMsINC code: MMs03262646
Type: Neutral
Formula: C13H10Cl2N2O4S
SMILES:   Clc1cc(Cl)ccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C13H10Cl2N2O4S/c1-8-2-4-10(7-13(8)17(18)19)22(20,21)16-12-5-3-9(14)6-11(12)15/h2-7,16H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6698 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: 0.213679  Sterimol/B1: 3.81864  Sterimol/B2: 4.6547  Sterimol/B3: 5.11598
  Sterimol/B4: 6.26585  Sterimol/L: 12.3894 
 
 Surface and Volume Properties
  Accessible surface: 509.155  Positive charged surface: 168.588  Negative charged surface: 340.567  Volume: 276
  Hydrophobic surface: 368.719  Hydrophilic surface: 140.436
 
 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.