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CHEMBRIDGE-ZINC00611809

 MMsINC code: MMs00633513
Type: Neutral
Formula: C20H17NO2S
SMILES:   s1cccc1CN1C(O)(c2c(cccc2)C1=O)Cc1ccccc1
InChI:   InChI=1/C20H17NO2S/c22-19-17-10-4-5-11-18(17)20(23,13-15-7-2-1-3-8-15)21(19)14-16-9-6-12-24-16/h1-12,23H,13-14H2/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=84.8498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.427 g/mol  logS: -4.80478  SlogP: 4.36977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175586  Sterimol/B1: 2.74375  Sterimol/B2: 3.14217  Sterimol/B3: 4.56789
  Sterimol/B4: 8.34282  Sterimol/L: 13.4369 
 
 Surface and Volume Properties
  Accessible surface: 533.953  Positive charged surface: 278.519  Negative charged surface: 255.434  Volume: 315.375
  Hydrophobic surface: 466.447  Hydrophilic surface: 67.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.