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IBS-ZINC00991944

 MMsINC code: MMs01760007
Type: Neutral
Formula: C22H15Cl2NO3S
SMILES:   Clc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(Oc2cc3c(cc2)cccc3)cc1
InChI:   InChI=1/C22H15Cl2NO3S/c23-17-6-12-21(24)22(14-17)29(26,27)25-18-7-10-19(11-8-18)28-20-9-5-15-3-1-2-4-16(15)13-20/h1-14,25H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.338 g/mol  logS: -8.17589  SlogP: 6.7397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104993  Sterimol/B1: 4.16617  Sterimol/B2: 4.46298  Sterimol/B3: 5.54786
  Sterimol/B4: 5.57299  Sterimol/L: 16.4494 
 
 Surface and Volume Properties
  Accessible surface: 660.423  Positive charged surface: 275.589  Negative charged surface: 374.513  Volume: 375.875
  Hydrophobic surface: 587.979  Hydrophilic surface: 72.444
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.