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CHEMDIV-ZINC02907984

MMsINC code: MMs00888886

Type: Neutral
Formula: C18H21ClN2O2S
SMILES:   Clc1ccc(NC2CCCCC2NS(=O)(=O)c2ccccc2)cc1
InChI:   InChI=1/C18H21ClN2O2S/c19-14-10-12-15(13-11-14)20-17-8-4-5-9-18(17)21-24(22,23)16-6-2-1-3-7-16/h1-3,6-7,10-13,17-18,20-21H,4-5,8-9H2/t17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.897 g/mol  logS: -4.50387  SlogP: 4.0416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178339  Sterimol/B1: 3.17087  Sterimol/B2: 3.46457  Sterimol/B3: 4.5321
  Sterimol/B4: 9.3838  Sterimol/L: 12.8494 
 
 Surface and Volume Properties
  Accessible surface: 569.061  Positive charged surface: 289.524  Negative charged surface: 279.537  Volume: 330.875
  Hydrophobic surface: 502.729  Hydrophilic surface: 66.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.