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CHEMBRIDGE-ZINC00439144

 MMsINC code: MMs00615471
Type: Neutral
Formula: C12H16N2OS
SMILES:   s1cc(nc1NC(=O)C1C2CC(C1)CC2)C
InChI:   InChI=1/C12H16N2OS/c1-7-6-16-12(13-7)14-11(15)10-5-8-2-3-9(10)4-8/h6,8-10H,2-5H2,1H3,(H,13,14,15)/t8-,9+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=47.7653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.339 g/mol  logS: -3.63943  SlogP: 2.82622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628484  Sterimol/B1: 2.90345  Sterimol/B2: 3.47913  Sterimol/B3: 3.61314
  Sterimol/B4: 4.59218  Sterimol/L: 14.6545 
 
 Surface and Volume Properties
  Accessible surface: 450.748  Positive charged surface: 296.284  Negative charged surface: 154.464  Volume: 227
  Hydrophobic surface: 390.221  Hydrophilic surface: 60.527
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.