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ASINEX-ZINC00558704

 MMsINC code: MMs00139534
Type: Neutral
Formula: C13H12N2O2S
SMILES:   s1c2n(c3c(c2nc1C)cccc3)CC(OC)=O
InChI:   InChI=1/C13H12N2O2S/c1-8-14-12-9-5-3-4-6-10(9)15(13(12)18-8)7-11(16)17-2/h3-6H,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=57.4368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.317 g/mol  logS: -3.41886  SlogP: 2.99882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0834672  Sterimol/B1: 2.51021  Sterimol/B2: 2.73737  Sterimol/B3: 3.59154
  Sterimol/B4: 8.8111  Sterimol/L: 13.1971 
 
 Surface and Volume Properties
  Accessible surface: 480.379  Positive charged surface: 293.176  Negative charged surface: 181.949  Volume: 239.25
  Hydrophobic surface: 424.545  Hydrophilic surface: 55.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.