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ASINEX-ZINC01422621

 MMsINC code: MMs00254088
Type: Neutral
Formula: C12H16N2O4S
SMILES:   S(=O)(=O)(N1CCCC1C(OC)=O)c1ccccc1N
InChI:   InChI=1/C12H16N2O4S/c1-18-12(15)10-6-4-8-14(10)19(16,17)11-7-3-2-5-9(11)13/h2-3,5,7,10H,4,6,8,13H2,1H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=65.5553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.336 g/mol  logS: -1.97987  SlogP: 0.5949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178986  Sterimol/B1: 2.30714  Sterimol/B2: 4.05865  Sterimol/B3: 4.13235
  Sterimol/B4: 6.76663  Sterimol/L: 13.7538 
 
 Surface and Volume Properties
  Accessible surface: 476.099  Positive charged surface: 314.244  Negative charged surface: 161.854  Volume: 249.375
  Hydrophobic surface: 373.851  Hydrophilic surface: 102.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.