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ASINEX-ZINC00903509

 MMsINC code: MMs00213727
Type: Neutral
Formula: C19H19N3O2S
SMILES:   S(CC(=O)c1ccccc1)c1nnc(n1CC)COc1ccccc1
InChI:   InChI=1/C19H19N3O2S/c1-2-22-18(13-24-16-11-7-4-8-12-16)20-21-19(22)25-14-17(23)15-9-5-3-6-10-15/h3-12H,2,13-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.446 g/mol  logS: -5.57709  SlogP: 4.3848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334852  Sterimol/B1: 2.3948  Sterimol/B2: 2.78493  Sterimol/B3: 4.08428
  Sterimol/B4: 7.5669  Sterimol/L: 20.9083 
 
 Surface and Volume Properties
  Accessible surface: 640.445  Positive charged surface: 353.204  Negative charged surface: 287.241  Volume: 338.625
  Hydrophobic surface: 503.554  Hydrophilic surface: 136.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.