logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC02724269

 MMsINC code: MMs00886931
Type: Neutral
Formula: C27H26FN3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1CC(=O)Nc2c(cc(cc2)C)C1c1c
cc(F)cc1
InChI:   InChI=1/C27H26FN3O4S/c1-18-4-13-24-23(16-18)26(19-5-9-21(28)10-6-19)31(17-25(32)29-24)27(33)20-7-11-22(12-8-20)36(34,35)30-14-2-3-15-30/h4-13,16,26H,2-3,14-15,17H2,1H3,(H,29,32)/t26-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=169.118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.586 g/mol  logS: -6.54659  SlogP: 4.19802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164557  Sterimol/B1: 2.43528  Sterimol/B2: 3.66585  Sterimol/B3: 7.13207
  Sterimol/B4: 9.05428  Sterimol/L: 17.2058 
 
 Surface and Volume Properties
  Accessible surface: 730.556  Positive charged surface: 406.12  Negative charged surface: 324.436  Volume: 447.25
  Hydrophobic surface: 574.202  Hydrophilic surface: 156.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.