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ENAMINE-ZINC03367375

 MMsINC code: MMs01399429
Type: Neutral
Formula: C26H24FNO7S
SMILES:   S(=O)(=O)(NC(C(C)C)C(Oc1ccc(cc1)C(=O)c1ccc(F)cc1)=O)c1cc2OCC
Oc2cc1
InChI:   InChI=1/C26H24FNO7S/c1-16(2)24(28-36(31,32)21-11-12-22-23(15-21)34-14-13-33-22)26(30)35-20-9-5-18(6-10-20)25(29)17-3-7-19(27)8-4-17/h3-12,15-16,24,28H,13-14H2,1-2H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.542 g/mol  logS: -6.7115  SlogP: 3.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667406  Sterimol/B1: 2.22895  Sterimol/B2: 3.50977  Sterimol/B3: 6.50796
  Sterimol/B4: 7.80245  Sterimol/L: 21.8585 
 
 Surface and Volume Properties
  Accessible surface: 763.897  Positive charged surface: 429.31  Negative charged surface: 334.586  Volume: 447.25
  Hydrophobic surface: 582.78  Hydrophilic surface: 181.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.