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ENAMINE-ZINC03453850

 MMsINC code: MMs01452576
Type: Neutral
Formula: C23H26N2O7S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(C(OCC(=O)Nc2ccccc2C(OC)=O)=O)c(cc1)C
InChI:   InChI=1/C23H26N2O7S/c1-16-10-11-17(33(29,30)25-12-6-3-7-13-25)14-19(16)23(28)32-15-21(26)24-20-9-5-4-8-18(20)22(27)31-2/h4-5,8-11,14H,3,6-7,12-13,15H2,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=102.612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.534 g/mol  logS: -5.2864  SlogP: 2.75172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070498  Sterimol/B1: 2.05913  Sterimol/B2: 4.31382  Sterimol/B3: 4.3144
  Sterimol/B4: 10.8023  Sterimol/L: 19.0748 
 
 Surface and Volume Properties
  Accessible surface: 768.078  Positive charged surface: 509.21  Negative charged surface: 258.868  Volume: 424.125
  Hydrophobic surface: 622.19  Hydrophilic surface: 145.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.