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CHEMBRIDGE-ZINC04868729

 MMsINC code: MMs00806655
Type: Neutral
Formula: C16H12N4OS
SMILES:   S1CC(=Nn2c1nnc2-c1ccccc1)c1ccccc1O
InChI:   InChI=1/C16H12N4OS/c21-14-9-5-4-8-12(14)13-10-22-16-18-17-15(20(16)19-13)11-6-2-1-3-7-11/h1-9,21H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.365 g/mol  logS: -6.27902  SlogP: 3.0088  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0253369  Sterimol/B1: 2.58844  Sterimol/B2: 2.74889  Sterimol/B3: 3.19643
  Sterimol/B4: 7.96903  Sterimol/L: 14.761 
 
 Surface and Volume Properties
  Accessible surface: 499.491  Positive charged surface: 254.34  Negative charged surface: 245.151  Volume: 276.875
  Hydrophobic surface: 364.876  Hydrophilic surface: 134.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.