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PUBCHEM-ZINC03129732

MMsINC code: MMs02998133

Type: Ionized
Formula: C14H9ClN2O6S-2
SMILES:   Clc1ccc(NS(=O)(=O)c2cc(cc(c2)C(=O)[O-])C(=O)[O-])cc1N
InChI:   InChI=1/C14H11ClN2O6S/c15-11-2-1-9(6-12(11)16)17-24(22,23)10-4-7(13(18)19)3-8(5-10)14(20)21/h1-6,17H,16H2,(H,18,19)(H,20,21)/p-2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.7497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.753 g/mol  logS: -3.96159  SlogP: -0.55  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231114  Sterimol/B1: 2.94816  Sterimol/B2: 4.36153  Sterimol/B3: 5.73228
  Sterimol/B4: 6.60578  Sterimol/L: 14.4819 
 
 Surface and Volume Properties
  Accessible surface: 531.82  Positive charged surface: 193.328  Negative charged surface: 338.492  Volume: 285.5
  Hydrophobic surface: 221.582  Hydrophilic surface: 310.238
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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MMs02998132
PUBCHEM-ZINC03129732