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ENAMINE-ZINC03237245

 MMsINC code: MMs01322639
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S(=O)(=O)(\N=C(/N1c2c(CC1C)cccc2)\c1ccccc1)c1ccc(OCC)cc1
InChI:   InChI=1/C24H24N2O3S/c1-3-29-21-13-15-22(16-14-21)30(27,28)25-24(19-9-5-4-6-10-19)26-18(2)17-20-11-7-8-12-23(20)26/h4-16,18H,3,17H2,1-2H3/b25-24-/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=113.36 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.27927  SlogP: 4.67197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133538  Sterimol/B1: 4.6908  Sterimol/B2: 5.45469  Sterimol/B3: 5.66886
  Sterimol/B4: 6.58721  Sterimol/L: 17.4535 
 
 Surface and Volume Properties
  Accessible surface: 688.623  Positive charged surface: 400.405  Negative charged surface: 288.219  Volume: 401.625
  Hydrophobic surface: 603.402  Hydrophilic surface: 85.221
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.