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ASINEX-ZINC01367884

 MMsINC code: MMs00249722
Type: Neutral
Formula: C22H23ClN2O2S
SMILES:   Clc1nc2c(cc1CN(C(=O)C1CCC1)Cc1sccc1)cc(OCC)cc2
InChI:   InChI=1/C22H23ClN2O2S/c1-2-27-18-8-9-20-16(12-18)11-17(21(23)24-20)13-25(14-19-7-4-10-28-19)22(26)15-5-3-6-15/h4,7-12,15H,2-3,5-6,13-14H2,1H3

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Potential Energy
Epot(MMFF94)=82.8863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.957 g/mol  logS: -5.83535  SlogP: 6.2101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16202  Sterimol/B1: 2.16991  Sterimol/B2: 4.41347  Sterimol/B3: 6.84412
  Sterimol/B4: 8.37637  Sterimol/L: 17.9185 
 
 Surface and Volume Properties
  Accessible surface: 674.265  Positive charged surface: 273.34  Negative charged surface: 261.522  Volume: 387
  Hydrophobic surface: 595.964  Hydrophilic surface: 78.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.