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ASINEX-ZINC05006199

 MMsINC code: MMs00433981
Type: Neutral
Formula: C12H12N2O3S
SMILES:   S1\C(=C\c2cccc(OCC)c2O)\C(=O)NC1=N
InChI:   InChI=1/C12H12N2O3S/c1-2-17-8-5-3-4-7(10(8)15)6-9-11(16)14-12(13)18-9/h3-6,15H,2H2,1H3,(H2,13,14,16)/b9-6+

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Potential Energy
Epot(MMFF94)=49.6621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -3.30706  SlogP: 1.92957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422072  Sterimol/B1: 2.46579  Sterimol/B2: 3.53882  Sterimol/B3: 3.72036
  Sterimol/B4: 4.90517  Sterimol/L: 16.2639 
 
 Surface and Volume Properties
  Accessible surface: 474.54  Positive charged surface: 286.664  Negative charged surface: 187.875  Volume: 231.25
  Hydrophobic surface: 229.664  Hydrophilic surface: 244.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.