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ASINEX-ZINC00796838

 MMsINC code: MMs00168066
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)Nc2cccc(C)c2C)cc1
InChI:   InChI=1/C20H23ClN2O3S/c1-14-5-3-7-19(15(14)2)22-20(24)16-6-4-12-23(13-16)27(25,26)18-10-8-17(21)9-11-18/h3,5,7-11,16H,4,6,12-13H2,1-2H3,(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -4.97241  SlogP: 3.99624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489015  Sterimol/B1: 3.83089  Sterimol/B2: 3.88814  Sterimol/B3: 4.75024
  Sterimol/B4: 5.38806  Sterimol/L: 19.3038 
 
 Surface and Volume Properties
  Accessible surface: 649.017  Positive charged surface: 347.562  Negative charged surface: 301.455  Volume: 367.375
  Hydrophobic surface: 571.87  Hydrophilic surface: 77.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.