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PUBCHEM-ZINC03074535

 MMsINC code: MMs02989770
Type: Neutral
Formula: C22H15Cl2NO5S2
SMILES:   Clc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c3c(cccc3)c2O)c
c1
InChI:   InChI=1/C22H15Cl2NO5S2/c23-14-5-9-16(10-6-14)31(27,28)21-13-20(18-3-1-2-4-19(18)22(21)26)25-32(29,30)17-11-7-15(24)8-12-17/h1-13,25-26H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.7561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.402 g/mol  logS: -7.99578  SlogP: 5.4858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18129  Sterimol/B1: 2.72688  Sterimol/B2: 4.3645  Sterimol/B3: 5.99096
  Sterimol/B4: 8.63482  Sterimol/L: 17.7557 
 
 Surface and Volume Properties
  Accessible surface: 673.862  Positive charged surface: 247.03  Negative charged surface: 418.986  Volume: 403.125
  Hydrophobic surface: 530.175  Hydrophilic surface: 143.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.