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ENAMINE-ZINC04735816

 MMsINC code: MMs01551344
Type: Neutral
Formula: C21H21NO4S
SMILES:   S(=O)(=O)(Nc1cc2c3c(oc2cc1C)CC(CC3=O)(C)C)c1ccccc1
InChI:   InChI=1/C21H21NO4S/c1-13-9-18-15(20-17(23)11-21(2,3)12-19(20)26-18)10-16(13)22-27(24,25)14-7-5-4-6-8-14/h4-10,22H,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=75.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -6.40835  SlogP: 4.69709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127761  Sterimol/B1: 2.44393  Sterimol/B2: 2.86529  Sterimol/B3: 5.479
  Sterimol/B4: 8.39082  Sterimol/L: 14.9762 
 
 Surface and Volume Properties
  Accessible surface: 591.663  Positive charged surface: 325.144  Negative charged surface: 263.478  Volume: 350.125
  Hydrophobic surface: 443.693  Hydrophilic surface: 147.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.