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ENAMINE-ZINC03255191

 MMsINC code: MMs01333088
Type: Neutral
Formula: C22H25FN2O3S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(=O)NCCC=1CCCCC=1)c1cc(F)ccc1C
InChI:   InChI=1/C22H25FN2O3S/c1-16-10-11-19(23)15-21(16)29(27,28)25-20-9-5-8-18(14-20)22(26)24-13-12-17-6-3-2-4-7-17/h5-6,8-11,14-15,25H,2-4,7,12-13H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.517 g/mol  logS: -5.61565  SlogP: 4.55522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783263  Sterimol/B1: 1.969  Sterimol/B2: 3.9106  Sterimol/B3: 6.16451
  Sterimol/B4: 7.07777  Sterimol/L: 18.6235 
 
 Surface and Volume Properties
  Accessible surface: 681.022  Positive charged surface: 402.098  Negative charged surface: 278.923  Volume: 384.625
  Hydrophobic surface: 553.696  Hydrophilic surface: 127.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.