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ASINEX-ZINC00242098

 MMsINC code: MMs00097504
Type: Neutral
Formula: C14H16N2O2S
SMILES:   S(=O)(=O)(Nc1cc(N)ccc1C)c1ccc(cc1)C
InChI:   InChI=1/C14H16N2O2S/c1-10-3-7-13(8-4-10)19(17,18)16-14-9-12(15)6-5-11(14)2/h3-9,16H,15H2,1-2H3

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Potential Energy
Epot(MMFF94)=51.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.36 g/mol  logS: -3.40199  SlogP: 2.68644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272693  Sterimol/B1: 2.84503  Sterimol/B2: 3.83552  Sterimol/B3: 5.60049
  Sterimol/B4: 6.07045  Sterimol/L: 11.9269 
 
 Surface and Volume Properties
  Accessible surface: 484.646  Positive charged surface: 273.826  Negative charged surface: 210.82  Volume: 255.875
  Hydrophobic surface: 349.965  Hydrophilic surface: 134.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.