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ENAMINE-ZINC02661916

 MMsINC code: MMs01282759
Type: Neutral
Formula: C26H26N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC1=CC(Oc2c1ccc(C)c2C)=O)c1cc2c(cc1)cccc
2
InChI:   InChI=1/C26H26N2O4S/c1-18-7-10-24-22(16-25(29)32-26(24)19(18)2)17-27-11-13-28(14-12-27)33(30,31)23-9-8-20-5-3-4-6-21(20)15-23/h3-10,15-16H,11-14,17H2,1-2H3

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Potential Energy
Epot(MMFF94)=124.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.57 g/mol  logS: -7.04749  SlogP: 3.76554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847749  Sterimol/B1: 3.33365  Sterimol/B2: 4.08535  Sterimol/B3: 5.80942
  Sterimol/B4: 7.363  Sterimol/L: 19.3547 
 
 Surface and Volume Properties
  Accessible surface: 718.918  Positive charged surface: 415.657  Negative charged surface: 293.598  Volume: 428.625
  Hydrophobic surface: 596.097  Hydrophilic surface: 122.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules


MMs01282760
ENAMINE-ZINC02661916