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CHEMBRIDGE-ZINC04821055

 MMsINC code: MMs00793232
Type: Neutral
Formula: C16H10N4OS
SMILES:   s1c2c(nc1NC(=O)c1cc3nccnc3cc1)cccc2
InChI:   InChI=1/C16H10N4OS/c21-15(10-5-6-11-13(9-10)18-8-7-17-11)20-16-19-12-3-1-2-4-14(12)22-16/h1-9H,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=85.6043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.349 g/mol  logS: -3.94092  SlogP: 3.4918  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.48548e-07  Sterimol/B1: 2.18493  Sterimol/B2: 2.18507  Sterimol/B3: 3.6348
  Sterimol/B4: 4.65898  Sterimol/L: 18.2408 
 
 Surface and Volume Properties
  Accessible surface: 523.434  Positive charged surface: 305.156  Negative charged surface: 218.278  Volume: 275.625
  Hydrophobic surface: 401.303  Hydrophilic surface: 122.131
 
 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.