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PUBCHEM-ZINC06157149

MMsINC code: MMs03568183

Type: Neutral
Formula: C26H21F3N4O2S
SMILES:   S(CC(=O)Nc1ccc(cc1)Cc1ccncc1)c1nc(cc(n1)C(F)(F)F)-c1ccc(OC)c
c1
InChI:   InChI=1/C26H21F3N4O2S/c1-35-21-8-4-19(5-9-21)22-15-23(26(27,28)29)33-25(32-22)36-16-24(34)31-20-6-2-17(3-7-20)14-18-10-12-30-13-11-18/h2-13,15H,14,16H2,1H3,(H,31,34)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=134.303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.54 g/mol  logS: -8.42058  SlogP: 6.19907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177917  Sterimol/B1: 3.39665  Sterimol/B2: 3.72509  Sterimol/B3: 4.27161
  Sterimol/B4: 7.54968  Sterimol/L: 25.6555 
 
 Surface and Volume Properties
  Accessible surface: 805.38  Positive charged surface: 454.678  Negative charged surface: 345.166  Volume: 445.25
  Hydrophobic surface: 571.369  Hydrophilic surface: 234.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.