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ASINEX-ZINC00872628

 MMsINC code: MMs00202481
Type: Neutral
Formula: C20H17N3O3S
SMILES:   S(CC(=O)Nc1ccc(OC)cc1)c1nc2cc(OC)ccc2cc1C#N
InChI:   InChI=1/C20H17N3O3S/c1-25-16-7-4-15(5-8-16)22-19(24)12-27-20-14(11-21)9-13-3-6-17(26-2)10-18(13)23-20/h3-10H,12H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.44 g/mol  logS: -5.7542  SlogP: 3.85448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00983709  Sterimol/B1: 2.5532  Sterimol/B2: 3.18827  Sterimol/B3: 4.69645
  Sterimol/B4: 8.2584  Sterimol/L: 20.5518 
 
 Surface and Volume Properties
  Accessible surface: 656.232  Positive charged surface: 416.44  Negative charged surface: 234.379  Volume: 349.125
  Hydrophobic surface: 477.678  Hydrophilic surface: 178.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.