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PUBCHEM-ZINC01025796

 MMsINC code: MMs02759628
Type: Neutral
Formula: C16H14N4S2
SMILES:   s1cc(nc1Nc1ccc(cc1)C)-c1n2C=CSc2nc1C
InChI:   InChI=1/C16H14N4S2/c1-10-3-5-12(6-4-10)18-15-19-13(9-22-15)14-11(2)17-16-20(14)7-8-21-16/h3-9H,1-2H3,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.448 g/mol  logS: -5.34168  SlogP: 4.90094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129216  Sterimol/B1: 2.72332  Sterimol/B2: 2.81485  Sterimol/B3: 4.01932
  Sterimol/B4: 6.09664  Sterimol/L: 17.64 
 
 Surface and Volume Properties
  Accessible surface: 556.442  Positive charged surface: 276.049  Negative charged surface: 280.392  Volume: 297.125
  Hydrophobic surface: 484.28  Hydrophilic surface: 72.162
 
 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.