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CHEMDIV-ZINC06887673

MMsINC code: MMs01054030

Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(=O)(=O)(Nc1c(cc(cc1C)C)C)c1cc(ccc1OC)-c1onc(c1)C
InChI:   InChI=1/C20H22N2O4S/c1-12-8-13(2)20(14(3)9-12)22-27(23,24)19-11-16(6-7-17(19)25-5)18-10-15(4)21-26-18/h6-11,22H,1-5H3

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Potential Energy
Epot(MMFF94)=94.7885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -5.24688  SlogP: 4.38468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.241561  Sterimol/B1: 2.3238  Sterimol/B2: 2.3829  Sterimol/B3: 6.69237
  Sterimol/B4: 10.3615  Sterimol/L: 13.9975 
 
 Surface and Volume Properties
  Accessible surface: 607.966  Positive charged surface: 368.773  Negative charged surface: 239.193  Volume: 359.875
  Hydrophobic surface: 522.202  Hydrophilic surface: 85.764
 
 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.