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KEYORGANICS-ZINC01401204

 MMsINC code: MMs02106595
Type: Neutral
Formula: C16H14N4OS
SMILES:   s1ccnc1NC(=O)c1cnc(nc1C)-c1ccc(cc1)C
InChI:   InChI=1/C16H14N4OS/c1-10-3-5-12(6-4-10)14-18-9-13(11(2)19-14)15(21)20-16-17-7-8-22-16/h3-9H,1-2H3,(H,17,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.381 g/mol  logS: -5.20207  SlogP: 3.46924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00419246  Sterimol/B1: 2.50484  Sterimol/B2: 2.5146  Sterimol/B3: 3.47923
  Sterimol/B4: 5.37746  Sterimol/L: 18.8639 
 
 Surface and Volume Properties
  Accessible surface: 549.618  Positive charged surface: 335.987  Negative charged surface: 208.434  Volume: 288.625
  Hydrophobic surface: 470.226  Hydrophilic surface: 79.392
 
 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.