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CHEMBRIDGE-ZINC01052090

 MMsINC code: MMs00653302
Type: Neutral
Formula: C9H14N2O2S
SMILES:   s1cc(nc1NC(OC)=O)C(C)(C)C
InChI:   InChI=1/C9H14N2O2S/c1-9(2,3)6-5-14-7(10-6)11-8(12)13-4/h5H,1-4H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=20.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.289 g/mol  logS: -2.05386  SlogP: 2.6189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639137  Sterimol/B1: 2.21167  Sterimol/B2: 3.75191  Sterimol/B3: 3.86674
  Sterimol/B4: 4.89183  Sterimol/L: 14.0452 
 
 Surface and Volume Properties
  Accessible surface: 425.134  Positive charged surface: 289.941  Negative charged surface: 135.193  Volume: 201.375
  Hydrophobic surface: 286.728  Hydrophilic surface: 138.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.