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CHEMBRIDGE-ZINC00611808

 MMsINC code: MMs00633512
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-/m1/s1

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Potential Energy
Epot(MMFF94)=80.1837 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: 0.123856  Sterimol/B1: 3.28155  Sterimol/B2: 3.39482  Sterimol/B3: 4.08906
  Sterimol/B4: 8.27024  Sterimol/L: 14.4968 
 
 Surface and Volume Properties
  Accessible surface: 543.014  Positive charged surface: 284.427  Negative charged surface: 258.587  Volume: 316.125
  Hydrophobic surface: 487.08  Hydrophilic surface: 55.934
 
 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.