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ASINEX-ZINC00864115

 MMsINC code: MMs00198607
Type: Neutral
Formula: C20H19NO3S
SMILES:   S(=O)(=O)(N(CC1OC1)c1c2c(ccc1)cccc2)c1ccc(cc1)C
InChI:   InChI=1/C20H19NO3S/c1-15-9-11-18(12-10-15)25(22,23)21(13-17-14-24-17)20-8-4-6-16-5-2-3-7-19(16)20/h2-12,17H,13-14H2,1H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=85.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -5.76558  SlogP: 3.74232  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142892  Sterimol/B1: 3.40234  Sterimol/B2: 4.7468  Sterimol/B3: 4.89384
  Sterimol/B4: 7.02769  Sterimol/L: 13.5521 
 
 Surface and Volume Properties
  Accessible surface: 556.222  Positive charged surface: 287.918  Negative charged surface: 261.328  Volume: 331.125
  Hydrophobic surface: 482.048  Hydrophilic surface: 74.174
 
 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.