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ENAMINE-ZINC03446817

 MMsINC code: MMs01447992
Type: Neutral
Formula: C16H12N6S
SMILES:   S(c1nc(nc2c1cccc2)-c1ccccc1)c1nnnn1C
InChI:   InChI=1/C16H12N6S/c1-22-16(19-20-21-22)23-15-12-9-5-6-10-13(12)17-14(18-15)11-7-3-2-4-8-11/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.2916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.38 g/mol  logS: -6.42293  SlogP: 3.3307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00488638  Sterimol/B1: 2.18389  Sterimol/B2: 2.51273  Sterimol/B3: 3.01581
  Sterimol/B4: 10.3438  Sterimol/L: 13.6647 
 
 Surface and Volume Properties
  Accessible surface: 528.779  Positive charged surface: 274.901  Negative charged surface: 219.068  Volume: 288.25
  Hydrophobic surface: 451.825  Hydrophilic surface: 76.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.