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CHEMBRIDGE-ZINC02954541

 MMsINC code: MMs00743357
Type: Neutral
Formula: C17H22N4O2S
SMILES:   S1\C(\N=C(O)C1CC(=O)NCc1ccccc1)=N\NC(C(C)C)=C
InChI:   InChI=1/C17H22N4O2S/c1-11(2)12(3)20-21-17-19-16(23)14(24-17)9-15(22)18-10-13-7-5-4-6-8-13/h4-8,11,14,20H,3,9-10H2,1-2H3,(H,18,22)(H,19,21,23)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=41.341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.455 g/mol  logS: -3.85227  SlogP: 3.0615  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0434003  Sterimol/B1: 3.80733  Sterimol/B2: 3.86413  Sterimol/B3: 4.22789
  Sterimol/B4: 5.22335  Sterimol/L: 20.1733 
 
 Surface and Volume Properties
  Accessible surface: 660.003  Positive charged surface: 403.283  Negative charged surface: 256.719  Volume: 335.375
  Hydrophobic surface: 406.218  Hydrophilic surface: 253.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.