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ASINEX-ZINC01355966

 MMsINC code: MMs00244307
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S(CC(OC)=O)c1nc(nc2c1cccc2)C(C)C
InChI:   InChI=1/C14H16N2O2S/c1-9(2)13-15-11-7-5-4-6-10(11)14(16-13)19-8-12(17)18-3/h4-7,9H,8H2,1-3H3

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Potential Energy
Epot(MMFF94)=42.2288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -4.27108  SlogP: 3.0183  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0588877  Sterimol/B1: 2.37466  Sterimol/B2: 2.56811  Sterimol/B3: 4.87329
  Sterimol/B4: 9.05873  Sterimol/L: 15.0718 
 
 Surface and Volume Properties
  Accessible surface: 516.32  Positive charged surface: 330.844  Negative charged surface: 179.94  Volume: 264.375
  Hydrophobic surface: 377.461  Hydrophilic surface: 138.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.