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ASINEX-ZINC00087302

 MMsINC code: MMs00072577
Type: Neutral
Formula: C15H15NO3S2
SMILES:   s1c2CC(CCc2c(C(O)=O)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C15H15NO3S2/c1-8-4-5-9-11(7-8)21-14(12(9)15(18)19)16-13(17)10-3-2-6-20-10/h2-3,6,8H,4-5,7H2,1H3,(H,16,17)(H,18,19)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=52.7928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -4.69998  SlogP: 3.88484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207643  Sterimol/B1: 2.69855  Sterimol/B2: 2.9939  Sterimol/B3: 3.00383
  Sterimol/B4: 6.83965  Sterimol/L: 16.8518 
 
 Surface and Volume Properties
  Accessible surface: 537.725  Positive charged surface: 289.311  Negative charged surface: 248.414  Volume: 280.875
  Hydrophobic surface: 394.695  Hydrophilic surface: 143.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00072578
ASINEX-ZINC00087302