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PUBCHEM-ZINC02611547

 MMsINC code: MMs02907001
Type: Neutral
Formula: C12H16N2O3S
SMILES:   S(CC(OCCOC)=O)c1ncnc2c1CCC2
InChI:   InChI=1/C12H16N2O3S/c1-16-5-6-17-11(15)7-18-12-9-3-2-4-10(9)13-8-14-12/h8H,2-7H2,1H3

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Potential Energy
Epot(MMFF94)=38.9654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.337 g/mol  logS: -2.7448  SlogP: 1.24694  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0222901  Sterimol/B1: 2.43826  Sterimol/B2: 3.49944  Sterimol/B3: 3.91681
  Sterimol/B4: 4.9314  Sterimol/L: 17.0637 
 
 Surface and Volume Properties
  Accessible surface: 525.625  Positive charged surface: 412.058  Negative charged surface: 113.567  Volume: 249.75
  Hydrophobic surface: 389.987  Hydrophilic surface: 135.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.