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ENAMINE-ZINC03347806

 MMsINC code: MMs01387493
Type: Neutral
Formula: C26H28FN3O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)NCC(N1CCOCC1)c1ccc(F)cc1)c1ccc(cc1
)C
InChI:   InChI=1/C26H28FN3O4S/c1-19-5-11-24(12-6-19)35(32,33)29-23-4-2-3-21(17-23)26(31)28-18-25(30-13-15-34-16-14-30)20-7-9-22(27)10-8-20/h2-12,17,25,29H,13-16,18H2,1H3,(H,28,31)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.591 g/mol  logS: -5.91902  SlogP: 3.83372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846322  Sterimol/B1: 2.21167  Sterimol/B2: 2.87055  Sterimol/B3: 5.6087
  Sterimol/B4: 8.37509  Sterimol/L: 18.2996 
 
 Surface and Volume Properties
  Accessible surface: 770.219  Positive charged surface: 462.001  Negative charged surface: 308.219  Volume: 452.75
  Hydrophobic surface: 640.783  Hydrophilic surface: 129.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01387494
ENAMINE-ZINC03347806