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ENAMINE-ZINC03338437

 MMsINC code: MMs01381403
Type: Neutral
Formula: C27H25FN2O5S
SMILES:   S(=O)(=O)(NC(C(OCC(=O)c1c2c(n(CC)c1-c1ccccc1)cccc2)=O)C)c1cc
ccc1F
InChI:   InChI=1/C27H25FN2O5S/c1-3-30-22-15-9-7-13-20(22)25(26(30)19-11-5-4-6-12-19)23(31)17-35-27(32)18(2)29-36(33,34)24-16-10-8-14-21(24)28/h4-16,18,29H,3,17H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.57 g/mol  logS: -7.25877  SlogP: 4.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383473  Sterimol/B1: 3.15459  Sterimol/B2: 4.92239  Sterimol/B3: 6.83948
  Sterimol/B4: 7.04091  Sterimol/L: 19.7174 
 
 Surface and Volume Properties
  Accessible surface: 780.146  Positive charged surface: 405.743  Negative charged surface: 368.433  Volume: 458.375
  Hydrophobic surface: 609.641  Hydrophilic surface: 170.505
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.