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MAYBRIDGE-ZINC00170214

 MMsINC code: MMs02145851
Type: Neutral
Formula: C17H19N3S2
SMILES:   s1cc(nc1-c1cn(nc1SC)-c1ccccc1)C(C)(C)C
InChI:   InChI=1/C17H19N3S2/c1-17(2,3)14-11-22-15(18-14)13-10-20(19-16(13)21-4)12-8-6-5-7-9-12/h5-11H,1-4H3

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Potential Energy
Epot(MMFF94)=70.9831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.492 g/mol  logS: -5.34544  SlogP: 5.0152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328902  Sterimol/B1: 2.21184  Sterimol/B2: 4.89295  Sterimol/B3: 4.89516
  Sterimol/B4: 7.81662  Sterimol/L: 15.9616 
 
 Surface and Volume Properties
  Accessible surface: 586.87  Positive charged surface: 314.537  Negative charged surface: 272.334  Volume: 319.125
  Hydrophobic surface: 463.91  Hydrophilic surface: 122.96
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.