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


CHEMDIV-ZINC04790975

 MMsINC code: MMs00956032
Type: Neutral
Formula: C29H29FN4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccccc1F)C=1c2c(cccc2)C(=O)N(C=1)CC(=O)
Nc1cc(ccc1OC)C
InChI:   InChI=1/C29H29FN4O5S/c1-20-11-12-26(39-2)24(17-20)31-28(35)19-33-18-27(21-7-3-4-8-22(21)29(33)36)40(37,38)34-15-13-32(14-16-34)25-10-6-5-9-23(25)30/h3-12,17-18H,13-16,19H2,1-2H3,(H,31,35)

Download   format file 
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)=225.74 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 564.638 g/mol  logS: -6.45588  SlogP: 3.68762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130352  Sterimol/B1: 2.10286  Sterimol/B2: 4.08275  Sterimol/B3: 8.3547
  Sterimol/B4: 9.50388  Sterimol/L: 19.7276 
 
 Surface and Volume Properties
  Accessible surface: 847.143  Positive charged surface: 531.093  Negative charged surface: 316.05  Volume: 502.875
  Hydrophobic surface: 715.061  Hydrophilic surface: 132.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.