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ENAMINE-ZINC07060596

 MMsINC code: MMs01721581
Type: Neutral
Formula: C10H16N2O2S
SMILES:   s1cc(nc1NC(C)(C)C)CC(OC)=O
InChI:   InChI=1/C10H16N2O2S/c1-10(2,3)12-9-11-7(6-15-9)5-8(13)14-4/h6H,5H2,1-4H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=54.3119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.316 g/mol  logS: -2.23046  SlogP: 2.06897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.072716  Sterimol/B1: 2.57313  Sterimol/B2: 3.65743  Sterimol/B3: 4.08487
  Sterimol/B4: 4.8863  Sterimol/L: 14.3335 
 
 Surface and Volume Properties
  Accessible surface: 454.477  Positive charged surface: 317.316  Negative charged surface: 137.16  Volume: 218.375
  Hydrophobic surface: 324.954  Hydrophilic surface: 129.523
 
 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.