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ASINEX-ZINC00098497

 MMsINC code: MMs00074457
Type: Neutral
Formula: C17H16N2O2S
SMILES:   s1cc(c2c1N=CN(C(C(=O)C)C)C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C17H16N2O2S/c1-10-4-6-13(7-5-10)14-8-22-16-15(14)17(21)19(9-18-16)11(2)12(3)20/h4-9,11H,1-3H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=57.6648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.393 g/mol  logS: -5.51297  SlogP: 3.81662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798876  Sterimol/B1: 2.44774  Sterimol/B2: 3.38996  Sterimol/B3: 3.85214
  Sterimol/B4: 8.70918  Sterimol/L: 14.3885 
 
 Surface and Volume Properties
  Accessible surface: 537.894  Positive charged surface: 287.028  Negative charged surface: 250.866  Volume: 294.625
  Hydrophobic surface: 444.354  Hydrophilic surface: 93.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.