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ASINEX-ZINC02735176

MMsINC code: MMs00277087

Type: Neutral
Formula: C8H12N2O2S
SMILES:   s1cc(nc1NC(=O)COCC)C
InChI:   InChI=1/C8H12N2O2S/c1-3-12-4-7(11)10-8-9-6(2)5-13-8/h5H,3-4H2,1-2H3,(H,9,10,11)

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Potential Energy
Epot(MMFF94)=34.9828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.262 g/mol  logS: -1.84158  SlogP: 1.42652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160244  Sterimol/B1: 2.37613  Sterimol/B2: 2.51281  Sterimol/B3: 3.05488
  Sterimol/B4: 3.76508  Sterimol/L: 15.3642 
 
 Surface and Volume Properties
  Accessible surface: 425.414  Positive charged surface: 279.983  Negative charged surface: 145.431  Volume: 184.75
  Hydrophobic surface: 317.93  Hydrophilic surface: 107.484
 
 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.