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CHEMDIV-ZINC03047869

 MMsINC code: MMs00907946
Type: Neutral
Formula: C25H30N2O6S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2c(oc(C(=O)Nc3ccc(OC)cc3OC)c2C)
cc1
InChI:   InChI=1/C25H30N2O6S/c1-15-10-16(2)14-27(13-15)34(29,30)19-7-9-22-20(12-19)17(3)24(33-22)25(28)26-21-8-6-18(31-4)11-23(21)32-5/h6-9,11-12,15-16H,10,13-14H2,1-5H3,(H,26,28)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=104.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.589 g/mol  logS: -6.2856  SlogP: 4.67732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461854  Sterimol/B1: 2.41766  Sterimol/B2: 3.50871  Sterimol/B3: 5.08664
  Sterimol/B4: 8.00462  Sterimol/L: 22.8478 
 
 Surface and Volume Properties
  Accessible surface: 777.44  Positive charged surface: 548.891  Negative charged surface: 222.897  Volume: 450.75
  Hydrophobic surface: 637.608  Hydrophilic surface: 139.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.