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ASINEX-ZINC00856982

 MMsINC code: MMs00195605
Type: Neutral
Formula: C20H23ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C20H23ClN2O4S/c21-17-8-10-19(11-9-17)28(25,26)23(14-16-5-2-1-3-6-16)15-20(24)22-13-18-7-4-12-27-18/h1-3,5-6,8-11,18H,4,7,12-15H2,(H,22,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.933 g/mol  logS: -4.66822  SlogP: 3.0925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635966  Sterimol/B1: 2.27618  Sterimol/B2: 3.39697  Sterimol/B3: 3.94625
  Sterimol/B4: 10.856  Sterimol/L: 17.8027 
 
 Surface and Volume Properties
  Accessible surface: 666.582  Positive charged surface: 396.018  Negative charged surface: 270.564  Volume: 380.375
  Hydrophobic surface: 582.177  Hydrophilic surface: 84.405
 
 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.