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ASINEX-ZINC05022326

 MMsINC code: MMs00438098
Type: Neutral
Formula: C8H12N2O4S2
SMILES:   s1cc(nc1NS(=O)(=O)C)CC(OCC)=O
InChI:   InChI=1/C8H12N2O4S2/c1-3-14-7(11)4-6-5-15-8(9-6)10-16(2,12)13/h5H,3-4H2,1-2H3,(H,9,10)

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Potential Energy
Epot(MMFF94)=5.48084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.326 g/mol  logS: -1.61756  SlogP: 0.62017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0370185  Sterimol/B1: 2.92591  Sterimol/B2: 3.76893  Sterimol/B3: 3.77021
  Sterimol/B4: 5.02307  Sterimol/L: 15.5558 
 
 Surface and Volume Properties
  Accessible surface: 466.431  Positive charged surface: 271.387  Negative charged surface: 195.044  Volume: 214.125
  Hydrophobic surface: 291.959  Hydrophilic surface: 174.472
 
 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.