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ASINEX-ZINC04130351

MMsINC code: MMs00307571

Type: Neutral
Formula: C22H22ClN3OS
SMILES:   Clc1cc2c(nc(nc2SCC(=O)N2CCC(CC2)C)-c2ccccc2)cc1
InChI:   InChI=1/C22H22ClN3OS/c1-15-9-11-26(12-10-15)20(27)14-28-22-18-13-17(23)7-8-19(18)24-21(25-22)16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.6723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.957 g/mol  logS: -8.22298  SlogP: 5.3008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0285515  Sterimol/B1: 2.4885  Sterimol/B2: 4.4308  Sterimol/B3: 6.77701
  Sterimol/B4: 8.19693  Sterimol/L: 17.3498 
 
 Surface and Volume Properties
  Accessible surface: 679.698  Positive charged surface: 373.258  Negative charged surface: 295.08  Volume: 384.625
  Hydrophobic surface: 568.553  Hydrophilic surface: 111.145
 
 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.