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PUBCHEM-ZINC00407612

 MMsINC code: MMs02677584
Type: Neutral
Formula: C9H12N2O3S
SMILES:   s1cc(nc1NC(=O)C)CC(OCC)=O
InChI:   InChI=1/C9H12N2O3S/c1-3-14-8(13)4-7-5-15-9(11-7)10-6(2)12/h5H,3-4H2,1-2H3,(H,10,11,12)

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Potential Energy
Epot(MMFF94)=27.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -1.98903  SlogP: 1.20707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0292251  Sterimol/B1: 2.72105  Sterimol/B2: 2.92131  Sterimol/B3: 3.17852
  Sterimol/B4: 5.91229  Sterimol/L: 15.1258 
 
 Surface and Volume Properties
  Accessible surface: 454.053  Positive charged surface: 289.074  Negative charged surface: 164.979  Volume: 204.125
  Hydrophobic surface: 316.282  Hydrophilic surface: 137.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.