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ENAMINE-ZINC03478220

 MMsINC code: MMs01464551
Type: Neutral
Formula: C26H25FN2O5S
SMILES:   S(=O)(=O)(N(CC=C)c1ccccc1)c1cc(ccc1)C(OCC(=O)NC(C)c1ccc(F)cc
1)=O
InChI:   InChI=1/C26H25FN2O5S/c1-3-16-29(23-9-5-4-6-10-23)35(32,33)24-11-7-8-21(17-24)26(31)34-18-25(30)28-19(2)20-12-14-22(27)15-13-20/h3-15,17,19H,1,16,18H2,2H3,(H,28,30)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.2073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.559 g/mol  logS: -6.56292  SlogP: 4.3367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0394822  Sterimol/B1: 2.28028  Sterimol/B2: 4.01515  Sterimol/B3: 6.31096
  Sterimol/B4: 7.03534  Sterimol/L: 23.4695 
 
 Surface and Volume Properties
  Accessible surface: 803.903  Positive charged surface: 430.529  Negative charged surface: 373.373  Volume: 454.125
  Hydrophobic surface: 612.398  Hydrophilic surface: 191.505
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.