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ENAMINE-ZINC03345497

 MMsINC code: MMs01386025
Type: Neutral
Formula: C26H26N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC1=CC(Oc2c1cc(C)c(c2)C)=O)c1cc2c(cc1)cc
cc2
InChI:   InChI=1/C26H26N2O4S/c1-18-13-24-22(16-26(29)32-25(24)14-19(18)2)17-27-9-11-28(12-10-27)33(30,31)23-8-7-20-5-3-4-6-21(20)15-23/h3-8,13-16H,9-12,17H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.57 g/mol  logS: -7.36094  SlogP: 3.76554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922043  Sterimol/B1: 2.11321  Sterimol/B2: 3.6918  Sterimol/B3: 6.30852
  Sterimol/B4: 8.85357  Sterimol/L: 19.444 
 
 Surface and Volume Properties
  Accessible surface: 720.155  Positive charged surface: 414.692  Negative charged surface: 295.227  Volume: 430.375
  Hydrophobic surface: 589.529  Hydrophilic surface: 130.626
 
 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


MMs01386026
ENAMINE-ZINC03345497