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ASINEX-ZINC01333759

MMsINC code: MMs00238349

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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=146.17 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: 0.141272  Sterimol/B1: 3.28758  Sterimol/B2: 4.02315  Sterimol/B3: 5.19159
  Sterimol/B4: 9.09797  Sterimol/L: 16.4595 
 
 Surface and Volume Properties
  Accessible surface: 651.697  Positive charged surface: 381.224  Negative charged surface: 270.473  Volume: 389.125
  Hydrophobic surface: 591.892  Hydrophilic surface: 59.805
 
 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.