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ASINEX-ZINC00073555

 MMsINC code: MMs00069466
Type: Neutral
Formula: C17H17N3S
SMILES:   s1cc(nc1Nc1ccc(N(C)C)cc1)-c1ccccc1
InChI:   InChI=1/C17H17N3S/c1-20(2)15-10-8-14(9-11-15)18-17-19-16(12-21-17)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=90.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.41 g/mol  logS: -4.79916  SlogP: 4.6197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149024  Sterimol/B1: 2.17378  Sterimol/B2: 2.26819  Sterimol/B3: 3.45929
  Sterimol/B4: 5.93792  Sterimol/L: 18.6988 
 
 Surface and Volume Properties
  Accessible surface: 546.188  Positive charged surface: 349.126  Negative charged surface: 197.062  Volume: 291.5
  Hydrophobic surface: 505.427  Hydrophilic surface: 40.761
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.