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ASINEX-ZINC04130162

 MMsINC code: MMs00307364
Type: Neutral
Formula: C25H23N3OS
SMILES:   S(CC(=O)Nc1cccc(C)c1C)c1nc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C25H23N3OS/c1-16-11-13-19(14-12-16)24-27-22-9-5-4-8-20(22)25(28-24)30-15-23(29)26-21-10-6-7-17(2)18(21)3/h4-14H,15H2,1-3H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.545 g/mol  logS: -9.25748  SlogP: 5.95286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146655  Sterimol/B1: 1.969  Sterimol/B2: 2.7835  Sterimol/B3: 3.29083
  Sterimol/B4: 13.1033  Sterimol/L: 17.9145 
 
 Surface and Volume Properties
  Accessible surface: 719.455  Positive charged surface: 400.903  Negative charged surface: 307.368  Volume: 404.375
  Hydrophobic surface: 629.473  Hydrophilic surface: 89.982
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.