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


OTAVA-ZINC00949163

 MMsINC code: MMs02557494
Type: Neutral
Formula: C27H27FN2O5S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)N1CCc3cc(OC)c(OC)cc3C1)cccc2)c1ccc(
F)cc1
InChI:   InChI=1/C27H27FN2O5S/c1-34-25-14-19-11-12-29(16-21(19)15-26(25)35-2)27(31)24-13-18-5-3-4-6-20(18)17-30(24)36(32,33)23-9-7-22(28)8-10-23/h3-10,14-15,24H,11-13,16-17H2,1-2H3/t24-/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)=171.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.586 g/mol  logS: -5.6643  SlogP: 4.07614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234927  Sterimol/B1: 3.918  Sterimol/B2: 4.31906  Sterimol/B3: 6.88533
  Sterimol/B4: 8.74732  Sterimol/L: 17.8279 
 
 Surface and Volume Properties
  Accessible surface: 725.715  Positive charged surface: 458.006  Negative charged surface: 267.709  Volume: 453.125
  Hydrophobic surface: 643.367  Hydrophilic surface: 82.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.