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ENAMINE-ZINC03190400

 MMsINC code: MMs01300937
Type: Neutral
Formula: C26H20F3N3O3S
SMILES:   s1cccc1C(=O)C1C(NC(=O)N(Cc2ccccc2)C1(O)C(F)(F)F)c1cc2c(nccc2
)cc1
InChI:   InChI=1/C26H20F3N3O3S/c27-26(28,29)25(35)21(23(33)20-9-5-13-36-20)22(18-10-11-19-17(14-18)8-4-12-30-19)31-24(34)32(25)15-16-6-2-1-3-7-16/h1-14,21-22,35H,15H2,(H,31,34)/t21-,22+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.587 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.524 g/mol  logS: -6.37033  SlogP: 6.0946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098401  Sterimol/B1: 2.73166  Sterimol/B2: 3.55172  Sterimol/B3: 5.43756
  Sterimol/B4: 5.97676  Sterimol/L: 17.945 
 
 Surface and Volume Properties
  Accessible surface: 655.938  Positive charged surface: 349.727  Negative charged surface: 303.618  Volume: 426.5
  Hydrophobic surface: 490.122  Hydrophilic surface: 165.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.