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PUBCHEM-ZINC06487684

 MMsINC code: MMs03762528
Type: Neutral
Formula: C11H18N4O3S
SMILES:   s1cc(nc1C(NC(OC(C)(C)C)=O)C)C(=O)NN
InChI:   InChI=1/C11H18N4O3S/c1-6(13-10(17)18-11(2,3)4)9-14-7(5-19-9)8(16)15-12/h5-6H,12H2,1-4H3,(H,13,17)(H,15,16)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=57.2985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.356 g/mol  logS: -2.00309  SlogP: 1.4278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088615  Sterimol/B1: 2.17517  Sterimol/B2: 2.34405  Sterimol/B3: 5.38005
  Sterimol/B4: 6.1346  Sterimol/L: 16.0535 
 
 Surface and Volume Properties
  Accessible surface: 534.636  Positive charged surface: 333.566  Negative charged surface: 201.071  Volume: 258.375
  Hydrophobic surface: 281.482  Hydrophilic surface: 253.154
 
 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.