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ASINEX-ZINC04129968

 MMsINC code: MMs00307165
Type: Neutral
Formula: C20H17N3S
SMILES:   s1cccc1C=1NN=C(c2cc(ccc2N=1)C)c1ccc(cc1)C
InChI:   InChI=1/C20H17N3S/c1-13-5-8-15(9-6-13)19-16-12-14(2)7-10-17(16)21-20(23-22-19)18-4-3-11-24-18/h3-12H,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.443 g/mol  logS: -6.63249  SlogP: 4.79884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735417  Sterimol/B1: 2.55933  Sterimol/B2: 3.09634  Sterimol/B3: 4.10683
  Sterimol/B4: 9.33686  Sterimol/L: 16.0672 
 
 Surface and Volume Properties
  Accessible surface: 597.856  Positive charged surface: 317.697  Negative charged surface: 280.159  Volume: 323
  Hydrophobic surface: 552.202  Hydrophilic surface: 45.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.