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ASINEX-ZINC00886679

 MMsINC code: MMs00208207
Type: Neutral
Formula: C19H20N4O2S
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1nnc(n1CC)-c1ccc(O)cc1
InChI:   InChI=1/C19H20N4O2S/c1-3-23-18(14-7-9-16(24)10-8-14)21-22-19(23)26-12-17(25)20-15-6-4-5-13(2)11-15/h4-11,24H,3,12H2,1-2H3,(H,20,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.461 g/mol  logS: -6.6218  SlogP: 3.97622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0102377  Sterimol/B1: 2.43893  Sterimol/B2: 2.45029  Sterimol/B3: 3.3333
  Sterimol/B4: 6.96775  Sterimol/L: 21.702 
 
 Surface and Volume Properties
  Accessible surface: 638.25  Positive charged surface: 379.677  Negative charged surface: 258.573  Volume: 347.75
  Hydrophobic surface: 459.706  Hydrophilic surface: 178.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.