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PUBCHEM-ZINC05962849

 MMsINC code: MMs03463136
Type: Neutral
Formula: C14H24N4O3S
SMILES:   s1cc(nc1C(NC(OC(C)(C)C)=O)CC(C)C)C(=O)NN
InChI:   InChI=1/C14H24N4O3S/c1-8(2)6-9(17-13(20)21-14(3,4)5)12-16-10(7-22-12)11(19)18-15/h7-9H,6,15H2,1-5H3,(H,17,20)(H,18,19)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=66.7221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.437 g/mol  logS: -3.2353  SlogP: 2.454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130849  Sterimol/B1: 2.02713  Sterimol/B2: 4.29284  Sterimol/B3: 4.36756
  Sterimol/B4: 8.44151  Sterimol/L: 15.9462 
 
 Surface and Volume Properties
  Accessible surface: 601.518  Positive charged surface: 384.726  Negative charged surface: 216.792  Volume: 310.5
  Hydrophobic surface: 338.644  Hydrophilic surface: 262.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.