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PUBCHEM-ZINC03633240

 MMsINC code: MMs03028455
Type: Neutral
Formula: C8H12N2O3S2
SMILES:   s1cc(nc1NC(=O)C)CS(=O)(=O)CC
InChI:   InChI=1/C8H12N2O3S2/c1-3-15(12,13)5-7-4-14-8(10-7)9-6(2)11/h4H,3,5H2,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=23.8829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.327 g/mol  logS: -1.63056  SlogP: 1.3026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454624  Sterimol/B1: 2.48297  Sterimol/B2: 2.79944  Sterimol/B3: 3.82141
  Sterimol/B4: 5.33649  Sterimol/L: 15.3467 
 
 Surface and Volume Properties
  Accessible surface: 443.559  Positive charged surface: 251.181  Negative charged surface: 192.379  Volume: 206.25
  Hydrophobic surface: 288.843  Hydrophilic surface: 154.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.