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COMGENEX-ZINC06728057

 MMsINC code: MMs01196204
Type: Neutral
Formula: C20H15N3OS
SMILES:   s1ccnc1CN(C(=O)c1c2ncccc2ccc1)c1ccccc1
InChI:   InChI=1/C20H15N3OS/c24-20(17-10-4-6-15-7-5-11-22-19(15)17)23(14-18-21-12-13-25-18)16-8-2-1-3-9-16/h1-13H,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.426 g/mol  logS: -4.30677  SlogP: 4.8047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763884  Sterimol/B1: 2.27508  Sterimol/B2: 3.50913  Sterimol/B3: 3.92172
  Sterimol/B4: 8.42211  Sterimol/L: 14.3946 
 
 Surface and Volume Properties
  Accessible surface: 568.403  Positive charged surface: 339.939  Negative charged surface: 222.791  Volume: 321.375
  Hydrophobic surface: 520.86  Hydrophilic surface: 47.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.