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PUBCHEM-ZINC04375398

 MMsINC code: MMs03117557
Type: Neutral
Formula: C22H31FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(F)cc2)C1C1CCCCC1)C(=O)NCCCCC
InChI:   InChI=1/C22H31FN2O2S/c1-2-3-7-14-24-20(26)19-15-28-22(17-8-5-4-6-9-17)25(19)21(27)16-10-12-18(23)13-11-16/h10-13,17,19,22H,2-9,14-15H2,1H3,(H,24,26)/t19-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.566 g/mol  logS: -6.64781  SlogP: 4.5961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849287  Sterimol/B1: 3.47984  Sterimol/B2: 5.14364  Sterimol/B3: 5.15443
  Sterimol/B4: 5.51523  Sterimol/L: 18.8331 
 
 Surface and Volume Properties
  Accessible surface: 669.266  Positive charged surface: 459.921  Negative charged surface: 209.346  Volume: 395.625
  Hydrophobic surface: 563.123  Hydrophilic surface: 106.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.