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ENAMINE-ZINC03254764

 MMsINC code: MMs01332827
Type: Neutral
Formula: C23H15F3N2O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1ccc(NC(=O)C=2Oc3c(cccc3)C(=O
)C=2)cc1
InChI:   InChI=1/C23H15F3N2O5S/c24-23(25,26)14-4-3-5-16(12-14)28-34(31,32)17-10-8-15(9-11-17)27-22(30)21-13-19(29)18-6-1-2-7-20(18)33-21/h1-13,28H,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.442 g/mol  logS: -7.49541  SlogP: 4.9154  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.055764  Sterimol/B1: 4.02773  Sterimol/B2: 4.29752  Sterimol/B3: 5.46303
  Sterimol/B4: 6.15657  Sterimol/L: 18.3013 
 
 Surface and Volume Properties
  Accessible surface: 707.69  Positive charged surface: 312.093  Negative charged surface: 395.596  Volume: 389.75
  Hydrophobic surface: 437.693  Hydrophilic surface: 269.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.