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PUBCHEM-ZINC00413626

 MMsINC code: MMs02678798
Type: Neutral
Formula: C11H18N2OS
SMILES:   s1cc(nc1NC(=O)C(C)C)C(C)(C)C
InChI:   InChI=1/C11H18N2OS/c1-7(2)9(14)13-10-12-8(6-15-10)11(3,4)5/h6-7H,1-5H3,(H,12,13,14)

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Potential Energy
Epot(MMFF94)=34.7119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.344 g/mol  logS: -2.38794  SlogP: 3.0351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630915  Sterimol/B1: 3.26195  Sterimol/B2: 3.46415  Sterimol/B3: 3.77821
  Sterimol/B4: 4.5309  Sterimol/L: 14.1826 
 
 Surface and Volume Properties
  Accessible surface: 454.616  Positive charged surface: 296.329  Negative charged surface: 158.287  Volume: 227.875
  Hydrophobic surface: 313.473  Hydrophilic surface: 141.143
 
 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.