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IFLAB-ZINC04134692

 MMsINC code: MMs02019545
Type: Neutral
Formula: C23H17NO3S
SMILES:   s1c2c(cccc2)c(NC(=O)c2ccc(cc2)-c2ccccc2)c1C(OC)=O
InChI:   InChI=1/C23H17NO3S/c1-27-23(26)21-20(18-9-5-6-10-19(18)28-21)24-22(25)17-13-11-16(12-14-17)15-7-3-2-4-8-15/h2-14H,1H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=127.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.459 g/mol  logS: -7.81633  SlogP: 5.6072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210055  Sterimol/B1: 2.22016  Sterimol/B2: 2.3783  Sterimol/B3: 3.30896
  Sterimol/B4: 10.8326  Sterimol/L: 18.7093 
 
 Surface and Volume Properties
  Accessible surface: 648.784  Positive charged surface: 338.329  Negative charged surface: 294.73  Volume: 359.25
  Hydrophobic surface: 594.523  Hydrophilic surface: 54.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.