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COMGENEX-ZINC04572840

 MMsINC code: MMs01147938
Type: Neutral
Formula: C24H29FN2O2S
SMILES:   S1CC(N(C(=O)c2ccc(cc2)C)C1c1ccc(F)cc1)C(=O)NCCCCCC
InChI:   InChI=1/C24H29FN2O2S/c1-3-4-5-6-15-26-22(28)21-16-30-24(19-11-13-20(25)14-12-19)27(21)23(29)18-9-7-17(2)8-10-18/h7-14,21,24H,3-6,15-16H2,1-2H3,(H,26,28)/t21-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.572 g/mol  logS: -7.23048  SlogP: 5.18252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1003  Sterimol/B1: 3.54843  Sterimol/B2: 4.44059  Sterimol/B3: 5.54475
  Sterimol/B4: 7.21315  Sterimol/L: 20.0747 
 
 Surface and Volume Properties
  Accessible surface: 705.473  Positive charged surface: 468.371  Negative charged surface: 237.102  Volume: 413.875
  Hydrophobic surface: 597.04  Hydrophilic surface: 108.433
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.