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CHEMBRIDGE-ZINC00614468

 MMsINC code: MMs00634026
Type: Neutral
Formula: C14H17N3OS
SMILES:   s1c(C(=O)C(C)(C)C)c(nc1Nc1ccccc1)N
InChI:   InChI=1/C14H17N3OS/c1-14(2,3)11(18)10-12(15)17-13(19-10)16-9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=60.7128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.376 g/mol  logS: -3.57921  SlogP: 3.6977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048718  Sterimol/B1: 3.43306  Sterimol/B2: 3.73263  Sterimol/B3: 4.15504
  Sterimol/B4: 4.40712  Sterimol/L: 15.6475 
 
 Surface and Volume Properties
  Accessible surface: 494.772  Positive charged surface: 304.359  Negative charged surface: 190.413  Volume: 262.375
  Hydrophobic surface: 324.457  Hydrophilic surface: 170.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.