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ASINEX-ZINC00832619

 MMsINC code: MMs00185911
Type: Neutral
Formula: C19H20N2O3S
SMILES:   S1C=2N(C(C(C(OCC)=O)=C(N=2)C)c2ccccc2)C(=O)C1=C(C)C
InChI:   InChI=1/C19H20N2O3S/c1-5-24-18(23)14-12(4)20-19-21(17(22)16(25-19)11(2)3)15(14)13-9-7-6-8-10-13/h6-10,15H,5H2,1-4H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=61.2524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.57629  SlogP: 3.8992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13239  Sterimol/B1: 2.49022  Sterimol/B2: 4.01055  Sterimol/B3: 6.51563
  Sterimol/B4: 7.55457  Sterimol/L: 15.7284 
 
 Surface and Volume Properties
  Accessible surface: 587.273  Positive charged surface: 363.642  Negative charged surface: 223.631  Volume: 335.125
  Hydrophobic surface: 466.183  Hydrophilic surface: 121.09
 
 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.