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ASINEX-ZINC00886531

 MMsINC code: MMs00208141
Type: Neutral
Formula: C21H25ClN2O4S
SMILES:   Clc1cc(C)c(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCC2OCCC2)cc1
InChI:   InChI=1/C21H25ClN2O4S/c1-15-5-8-19(9-6-15)29(26,27)24(20-10-7-17(22)12-16(20)2)14-21(25)23-13-18-4-3-11-28-18/h5-10,12,18H,3-4,11,13-14H2,1-2H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.96 g/mol  logS: -5.35857  SlogP: 3.44734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071794  Sterimol/B1: 2.67495  Sterimol/B2: 3.32976  Sterimol/B3: 5.20025
  Sterimol/B4: 10.375  Sterimol/L: 18.7021 
 
 Surface and Volume Properties
  Accessible surface: 689.894  Positive charged surface: 416.075  Negative charged surface: 273.818  Volume: 395.625
  Hydrophobic surface: 596.964  Hydrophilic surface: 92.93
 
 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.