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


PUBCHEM-ZINC03170107

 MMsINC code: MMs03004588
Type: Neutral
Formula: C21H24F6N2O4S2
SMILES:   S(=O)(=O)(NCCNS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(C)c(
C)c(C)c(C)c1C
InChI:   InChI=1/C21H24F6N2O4S2/c1-11-12(2)14(4)19(15(5)13(11)3)35(32,33)29-7-6-28-34(30,31)18-9-16(20(22,23)24)8-17(10-18)21(25,26)27/h8-10,28-29H,6-7H2,1-5H3

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)=108.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 546.553 g/mol  logS: -6.71098  SlogP: 5.1461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17609  Sterimol/B1: 3.21555  Sterimol/B2: 4.47214  Sterimol/B3: 5.85023
  Sterimol/B4: 7.54471  Sterimol/L: 16.4096 
 
 Surface and Volume Properties
  Accessible surface: 734.289  Positive charged surface: 292.283  Negative charged surface: 442.007  Volume: 425.25
  Hydrophobic surface: 384.732  Hydrophilic surface: 349.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.