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CHEMDIV-ZINC02455818

 MMsINC code: MMs00875940
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1cc(NS(=O)(=O)c2c3c(nccc3)c(OCC)cc2)ccc1OC
InChI:   InChI=1/C18H17ClN2O4S/c1-3-25-16-8-9-17(13-5-4-10-20-18(13)16)26(22,23)21-12-6-7-15(24-2)14(19)11-12/h4-11,21H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.863 g/mol  logS: -4.79752  SlogP: 4.0963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24715  Sterimol/B1: 2.56121  Sterimol/B2: 4.45716  Sterimol/B3: 5.23907
  Sterimol/B4: 8.3859  Sterimol/L: 14.3046 
 
 Surface and Volume Properties
  Accessible surface: 609.983  Positive charged surface: 366.99  Negative charged surface: 240.29  Volume: 336.375
  Hydrophobic surface: 484.337  Hydrophilic surface: 125.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.