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ENAMINE-ZINC02665080

 MMsINC code: MMs01284732
Type: Neutral
Formula: C24H19F3N4O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(F)(F)F)c1cc(ccc1)C(=O)N\N=C\c1c2c([nH
]c1C)cccc2
InChI:   InChI=1/C24H19F3N4O3S/c1-15-21(20-10-2-3-11-22(20)29-15)14-28-30-23(32)16-6-4-9-19(12-16)35(33,34)31-18-8-5-7-17(13-18)24(25,26)27/h2-14,29,31H,1H3,(H,30,32)/b28-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.501 g/mol  logS: -6.85983  SlogP: 5.37132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838691  Sterimol/B1: 2.6788  Sterimol/B2: 3.83004  Sterimol/B3: 6.79252
  Sterimol/B4: 7.68058  Sterimol/L: 19.2263 
 
 Surface and Volume Properties
  Accessible surface: 752.97  Positive charged surface: 351.412  Negative charged surface: 395.743  Volume: 419.75
  Hydrophobic surface: 474.858  Hydrophilic surface: 278.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.