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ASINEX-ZINC01342549

 MMsINC code: MMs00240422
Type: Neutral
Formula: C22H22N4O2S
SMILES:   S(CC(=O)N1CC(=O)Nc2c1cccc2)c1nc(nc2c1cccc2)C(C)(C)C
InChI:   InChI=1/C22H22N4O2S/c1-22(2,3)21-24-15-9-5-4-8-14(15)20(25-21)29-13-19(28)26-12-18(27)23-16-10-6-7-11-17(16)26/h4-11H,12-13H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=108.863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.51 g/mol  logS: -6.30605  SlogP: 4.0047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03522  Sterimol/B1: 2.35584  Sterimol/B2: 2.76901  Sterimol/B3: 4.87886
  Sterimol/B4: 9.20829  Sterimol/L: 17.6881 
 
 Surface and Volume Properties
  Accessible surface: 659.578  Positive charged surface: 385.616  Negative charged surface: 268.426  Volume: 381.25
  Hydrophobic surface: 466.543  Hydrophilic surface: 193.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.