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ASINEX-ZINC01333760

 MMsINC code: MMs00238350
Type: Neutral
Formula: C22H25ClN2O2S
SMILES:   Clc1ccccc1C(N(C(=O)Cc1sccc1)C1CC1)C(=O)NC1CCCC1
InChI:   InChI=1/C22H25ClN2O2S/c23-19-10-4-3-9-18(19)21(22(27)24-15-6-1-2-7-15)25(16-11-12-16)20(26)14-17-8-5-13-28-17/h3-5,8-10,13,15-16,21H,1-2,6-7,11-12,14H2,(H,24,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.973 g/mol  logS: -5.47622  SlogP: 4.83057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13275  Sterimol/B1: 3.23249  Sterimol/B2: 4.19259  Sterimol/B3: 5.00518
  Sterimol/B4: 8.48822  Sterimol/L: 16.6824 
 
 Surface and Volume Properties
  Accessible surface: 645.277  Positive charged surface: 374.686  Negative charged surface: 270.591  Volume: 390.375
  Hydrophobic surface: 580.892  Hydrophilic surface: 64.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.