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CHEMSTAR-ZINC02938280

MMsINC code: MMs01082555

Type: Neutral
Formula: C18H18Cl2N2O3S
SMILES:   Clc1ccccc1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCC=C
InChI:   InChI=1/C18H18Cl2N2O3S/c1-2-11-21-18(23)13-22(12-14-5-3-4-6-17(14)20)26(24,25)16-9-7-15(19)8-10-16/h2-10H,1,11-13H2,(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.325 g/mol  logS: -5.20372  SlogP: 3.7529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15071  Sterimol/B1: 2.35144  Sterimol/B2: 4.4064  Sterimol/B3: 5.14778
  Sterimol/B4: 11.2094  Sterimol/L: 14.5612 
 
 Surface and Volume Properties
  Accessible surface: 640.797  Positive charged surface: 291.066  Negative charged surface: 349.731  Volume: 358.625
  Hydrophobic surface: 500.918  Hydrophilic surface: 139.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.