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CHEMDIV-ZINC03658399

MMsINC code: MMs00915513

Type: Neutral
Formula: C22H23FN2OS
SMILES:   S(c1ccc(F)cc1)c1nc2c(cccc2)c(c1)C(=O)NCCCCCC
InChI:   InChI=1/C22H23FN2OS/c1-2-3-4-7-14-24-22(26)19-15-21(25-20-9-6-5-8-18(19)20)27-17-12-10-16(23)11-13-17/h5-6,8-13,15H,2-4,7,14H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.9125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.503 g/mol  logS: -7.64569  SlogP: 5.8352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024221  Sterimol/B1: 2.95014  Sterimol/B2: 3.54835  Sterimol/B3: 3.74997
  Sterimol/B4: 8.49249  Sterimol/L: 21.4664 
 
 Surface and Volume Properties
  Accessible surface: 686.747  Positive charged surface: 416.173  Negative charged surface: 265.743  Volume: 372.125
  Hydrophobic surface: 577.467  Hydrophilic surface: 109.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.