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ASINEX-ZINC03533661

MMsINC code: MMs00288977

Type: Neutral
Formula: C23H22N4O2S
SMILES:   S(CC(=O)NCc1ccccc1)c1nnc(n1Cc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C23H22N4O2S/c1-17-20(12-13-29-17)22-25-26-23(27(22)15-19-10-6-3-7-11-19)30-16-21(28)24-14-18-8-4-2-5-9-18/h2-13H,14-16H2,1H3,(H,24,28)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.6046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.521 g/mol  logS: -7.8066  SlogP: 4.83612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0668209  Sterimol/B1: 2.05686  Sterimol/B2: 2.27784  Sterimol/B3: 6.09216
  Sterimol/B4: 8.72601  Sterimol/L: 20.0462 
 
 Surface and Volume Properties
  Accessible surface: 719.554  Positive charged surface: 395.361  Negative charged surface: 324.192  Volume: 401
  Hydrophobic surface: 588.627  Hydrophilic surface: 130.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.