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CHEMBRIDGE-ZINC02279086

 MMsINC code: MMs00705965
Type: Neutral
Formula: C11H17N3S2
SMILES:   s1cc(nc1NC(=S)NCC=C)C(C)(C)C
InChI:   InChI=1/C11H17N3S2/c1-5-6-12-9(15)14-10-13-8(7-16-10)11(2,3)4/h5,7H,1,6H2,2-4H3,(H2,12,13,14,15)

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Potential Energy
Epot(MMFF94)=47.8844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.41 g/mol  logS: -3.53113  SlogP: 2.913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550621  Sterimol/B1: 2.29516  Sterimol/B2: 3.67422  Sterimol/B3: 4.92323
  Sterimol/B4: 5.6226  Sterimol/L: 15.1678 
 
 Surface and Volume Properties
  Accessible surface: 481.554  Positive charged surface: 280.828  Negative charged surface: 200.726  Volume: 246.125
  Hydrophobic surface: 278.581  Hydrophilic surface: 202.973
 
 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.