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IFLAB-ZINC04033109

 MMsINC code: MMs02008251
Type: Neutral
Formula: C19H16N4OS
SMILES:   s1cccc1CC(=O)Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2
InChI:   InChI=1/C19H16N4OS/c1-13-5-6-14(17-12-23-8-3-7-20-19(23)22-17)10-16(13)21-18(24)11-15-4-2-9-25-15/h2-10,12H,11H2,1H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.43 g/mol  logS: -5.45688  SlogP: 4.28779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322456  Sterimol/B1: 2.28194  Sterimol/B2: 3.29398  Sterimol/B3: 3.59728
  Sterimol/B4: 11.011  Sterimol/L: 15.4544 
 
 Surface and Volume Properties
  Accessible surface: 607.353  Positive charged surface: 342.445  Negative charged surface: 264.908  Volume: 327.5
  Hydrophobic surface: 489.754  Hydrophilic surface: 117.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.