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ASINEX-ZINC00791990

 MMsINC code: MMs00165149
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CC(CCC2)C(=O)NCc2ccccc2OC)cc1
InChI:   InChI=1/C20H23ClN2O4S/c1-27-19-7-3-2-5-15(19)13-22-20(24)16-6-4-12-23(14-16)28(25,26)18-10-8-17(21)9-11-18/h2-3,5,7-11,16H,4,6,12-14H2,1H3,(H,22,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -4.33244  SlogP: 3.3321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112845  Sterimol/B1: 2.88511  Sterimol/B2: 3.29877  Sterimol/B3: 5.29595
  Sterimol/B4: 8.51293  Sterimol/L: 15.5983 
 
 Surface and Volume Properties
  Accessible surface: 674.809  Positive charged surface: 396.025  Negative charged surface: 278.784  Volume: 379.25
  Hydrophobic surface: 571.597  Hydrophilic surface: 103.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.