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ENAMINE-ZINC03260107

 MMsINC code: MMs01336212
Type: Neutral
Formula: C27H21F3N2O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)NC(c1ccccc1)c1c
cccc1
InChI:   InChI=1/C27H21F3N2O3S/c28-27(29,30)22-14-8-15-23(18-22)32-36(34,35)24-16-7-13-21(17-24)26(33)31-25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-18,25,32H,(H,31,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.536 g/mol  logS: -7.7852  SlogP: 6.4326  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198743  Sterimol/B1: 2.73472  Sterimol/B2: 3.92061  Sterimol/B3: 6.99807
  Sterimol/B4: 8.53436  Sterimol/L: 15.1928 
 
 Surface and Volume Properties
  Accessible surface: 765.526  Positive charged surface: 333.064  Negative charged surface: 432.461  Volume: 444.375
  Hydrophobic surface: 554.191  Hydrophilic surface: 211.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.