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CHEMBLOCK-ZINC01075556

 MMsINC code: MMs00514176
Type: Neutral
Formula: C15H12N4S
SMILES:   S(Cc1ccccc1)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C15H12N4S/c1-2-6-11(7-3-1)10-20-15-18-17-14-16-12-8-4-5-9-13(12)19(14)15/h1-9H,10H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.355 g/mol  logS: -5.66885  SlogP: 3.883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04915  Sterimol/B1: 3.61686  Sterimol/B2: 3.62268  Sterimol/B3: 3.84161
  Sterimol/B4: 5.99126  Sterimol/L: 15.8482 
 
 Surface and Volume Properties
  Accessible surface: 510.01  Positive charged surface: 269.977  Negative charged surface: 240.033  Volume: 262.375
  Hydrophobic surface: 379.134  Hydrophilic surface: 130.876
 
 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.