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ASINEX-ZINC00116404

 MMsINC code: MMs00077420
Type: Neutral
Formula: C10H14N2O4S
SMILES:   s1cc(nc1NC(OCC)=O)CC(OCC)=O
InChI:   InChI=1/C10H14N2O4S/c1-3-15-8(13)5-7-6-17-9(11-7)12-10(14)16-4-2/h6H,3-5H2,1-2H3,(H,11,12,14)

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Potential Energy
Epot(MMFF94)=15.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.298 g/mol  logS: -2.3857  SlogP: 1.81707  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0211058  Sterimol/B1: 2.41446  Sterimol/B2: 2.88205  Sterimol/B3: 3.19703
  Sterimol/B4: 6.40549  Sterimol/L: 17.5402 
 
 Surface and Volume Properties
  Accessible surface: 508.455  Positive charged surface: 347.19  Negative charged surface: 161.265  Volume: 229.375
  Hydrophobic surface: 339.643  Hydrophilic surface: 168.812
 
 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.