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ASINEX-ZINC00565335

 MMsINC code: MMs00139825
Type: Neutral
Formula: C16H15NO3S
SMILES:   s1cccc1C(=O)CC1(O)c2c(NC1=O)cc(cc2C)C
InChI:   InChI=1/C16H15NO3S/c1-9-6-10(2)14-11(7-9)17-15(19)16(14,20)8-12(18)13-4-3-5-21-13/h3-7,20H,8H2,1-2H3,(H,17,19)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=66.3767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -4.24251  SlogP: 3.08914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879463  Sterimol/B1: 2.62746  Sterimol/B2: 3.92702  Sterimol/B3: 4.85518
  Sterimol/B4: 5.10171  Sterimol/L: 15.9301 
 
 Surface and Volume Properties
  Accessible surface: 512.582  Positive charged surface: 269.673  Negative charged surface: 242.908  Volume: 272.5
  Hydrophobic surface: 400.836  Hydrophilic surface: 111.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.