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PUBCHEM-ZINC04515828

 MMsINC code: MMs03127323
Type: Neutral
Formula: C23H33FN2O2S
SMILES:   S1CC(N(C(=O)c2cc(F)ccc2)C1C1CCCCC1)C(=O)NCCCCCC
InChI:   InChI=1/C23H33FN2O2S/c1-2-3-4-8-14-25-21(27)20-16-29-23(17-10-6-5-7-11-17)26(20)22(28)18-12-9-13-19(24)15-18/h9,12-13,15,17,20,23H,2-8,10-11,14,16H2,1H3,(H,25,27)/t20-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=267.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.593 g/mol  logS: -7.16303  SlogP: 4.9862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768237  Sterimol/B1: 2.95874  Sterimol/B2: 4.85016  Sterimol/B3: 6.14696
  Sterimol/B4: 6.55219  Sterimol/L: 19.6073 
 
 Surface and Volume Properties
  Accessible surface: 705.218  Positive charged surface: 480.583  Negative charged surface: 224.634  Volume: 404.5
  Hydrophobic surface: 597.044  Hydrophilic surface: 108.174
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.