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IBS-ZINC00634498

 MMsINC code: MMs01756031
Type: Neutral
Formula: C26H22FNO6S
SMILES:   S(=O)(=O)(NCCC(Oc1cc2OC(C)=C(C(=O)c2cc1)c1ccc(F)cc1)=O)c1ccc
(cc1)C
InChI:   InChI=1/C26H22FNO6S/c1-16-3-10-21(11-4-16)35(31,32)28-14-13-24(29)34-20-9-12-22-23(15-20)33-17(2)25(26(22)30)18-5-7-19(27)8-6-18/h3-12,15,28H,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.527 g/mol  logS: -7.19474  SlogP: 4.41442  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0555874  Sterimol/B1: 2.12832  Sterimol/B2: 4.4284  Sterimol/B3: 5.07026
  Sterimol/B4: 8.74602  Sterimol/L: 22.1544 
 
 Surface and Volume Properties
  Accessible surface: 783.373  Positive charged surface: 415.842  Negative charged surface: 367.531  Volume: 437.125
  Hydrophobic surface: 634.572  Hydrophilic surface: 148.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.