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PUBCHEM-ZINC01143936

 MMsINC code: MMs02778437
Type: Neutral
Formula: C21H21ClN2O5S2
SMILES:   Clc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(OCC)cc3)cc2)c(cc1)C
InChI:   InChI=1/C21H21ClN2O5S2/c1-3-29-18-8-12-20(13-9-18)30(25,26)23-17-6-10-19(11-7-17)31(27,28)24-21-14-16(22)5-4-15(21)2/h4-14,23-24H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.993 g/mol  logS: -5.98091  SlogP: 4.64872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879916  Sterimol/B1: 3.14312  Sterimol/B2: 4.59202  Sterimol/B3: 5.45321
  Sterimol/B4: 8.05611  Sterimol/L: 19.0132 
 
 Surface and Volume Properties
  Accessible surface: 707.64  Positive charged surface: 348.252  Negative charged surface: 359.388  Volume: 405
  Hydrophobic surface: 520.516  Hydrophilic surface: 187.124
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.