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ASINEX-ZINC02060239

 MMsINC code: MMs00261935
Type: Neutral
Formula: C22H18ClNO2S
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCCC2)c1C(=O)c1ccccc1
InChI:   InChI=1/C22H18ClNO2S/c23-17-12-6-4-10-15(17)21(26)24-22-19(16-11-5-7-13-18(16)27-22)20(25)14-8-2-1-3-9-14/h1-4,6,8-10,12H,5,7,11,13H2,(H,24,26)

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Potential Energy
Epot(MMFF94)=109.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.91 g/mol  logS: -7.21579  SlogP: 5.76354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0864934  Sterimol/B1: 2.52479  Sterimol/B2: 3.13616  Sterimol/B3: 5.37632
  Sterimol/B4: 10.4261  Sterimol/L: 16.1196 
 
 Surface and Volume Properties
  Accessible surface: 629.514  Positive charged surface: 337.465  Negative charged surface: 292.05  Volume: 359.75
  Hydrophobic surface: 583.094  Hydrophilic surface: 46.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.