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ASINEX-ZINC00350743

 MMsINC code: MMs00122547
Type: Neutral
Formula: C9H8N2O2S
SMILES:   s1c2cc(ccc2nc1N)C(OC)=O
InChI:   InChI=1/C9H8N2O2S/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3,(H2,10,11)

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Potential Energy
Epot(MMFF94)=27.8465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.241 g/mol  logS: -2.77434  SlogP: 1.6651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00617877  Sterimol/B1: 2.37484  Sterimol/B2: 2.37555  Sterimol/B3: 3.86939
  Sterimol/B4: 4.14712  Sterimol/L: 14.0121 
 
 Surface and Volume Properties
  Accessible surface: 397.834  Positive charged surface: 250.67  Negative charged surface: 147.164  Volume: 181.75
  Hydrophobic surface: 249.926  Hydrophilic surface: 147.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.