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CHEMDIV-ZINC02455816

 MMsINC code: MMs00875939
Type: Neutral
Formula: C18H17ClN2O4S
SMILES:   Clc1cc(NS(=O)(=O)c2c3c(nccc3)c(OCC)cc2)c(OC)cc1
InChI:   InChI=1/C18H17ClN2O4S/c1-3-25-16-8-9-17(13-5-4-10-20-18(13)16)26(22,23)21-14-11-12(19)6-7-15(14)24-2/h4-11,21H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1416 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: 0.252913  Sterimol/B1: 2.88252  Sterimol/B2: 5.94649  Sterimol/B3: 6.68438
  Sterimol/B4: 6.76662  Sterimol/L: 14.2832 
 
 Surface and Volume Properties
  Accessible surface: 599.44  Positive charged surface: 355.928  Negative charged surface: 241.277  Volume: 336
  Hydrophobic surface: 476.826  Hydrophilic surface: 122.614
 
 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.