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ENAMINE-ZINC02633975

 MMsINC code: MMs01264244
Type: Neutral
Formula: C25H23F3N2O6S
SMILES:   S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(OC(C(=O)Nc1ccc(cc1)C(F)
(F)F)C)=O
InChI:   InChI=1/C25H23F3N2O6S/c1-16(23(31)29-19-12-10-18(11-13-19)25(26,27)28)36-24(32)17-8-14-20(15-9-17)37(33,34)30(2)21-6-4-5-7-22(21)35-3/h4-16H,1-3H3,(H,29,31)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.527 g/mol  logS: -6.9346  SlogP: 5.0346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703045  Sterimol/B1: 2.26909  Sterimol/B2: 4.4147  Sterimol/B3: 5.55911
  Sterimol/B4: 8.60765  Sterimol/L: 22.5281 
 
 Surface and Volume Properties
  Accessible surface: 784.795  Positive charged surface: 406.085  Negative charged surface: 378.709  Volume: 453.125
  Hydrophobic surface: 539.023  Hydrophilic surface: 245.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.