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CHEMDIV-ZINC04563010

 MMsINC code: MMs00937129
Type: Neutral
Formula: C18H17ClN2O3S
SMILES:   Clc1cc(NS(=O)(=O)c2c3c(nccc3)c(OCC)cc2)c(cc1)C
InChI:   InChI=1/C18H17ClN2O3S/c1-3-24-16-8-9-17(14-5-4-10-20-18(14)16)25(22,23)21-15-11-13(19)7-6-12(15)2/h4-11,21H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.864 g/mol  logS: -4.90761  SlogP: 4.39612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212807  Sterimol/B1: 3.38932  Sterimol/B2: 5.65098  Sterimol/B3: 5.87317
  Sterimol/B4: 6.92251  Sterimol/L: 13.5724 
 
 Surface and Volume Properties
  Accessible surface: 577.575  Positive charged surface: 311.064  Negative charged surface: 264.278  Volume: 328.5
  Hydrophobic surface: 461.215  Hydrophilic surface: 116.36
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.