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


PUBCHEM-ZINC00715587

 MMsINC code: MMs02732548
Type: Neutral
Formula: C26H32N2O6S2
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)\C=C\c1cc(S(=O)(=O)N2CCCCC2)c
(OC)cc1
InChI:   InChI=1/C26H32N2O6S2/c1-3-34-26(30)24-19-9-5-6-10-21(19)35-25(24)27-23(29)14-12-18-11-13-20(33-2)22(17-18)36(31,32)28-15-7-4-8-16-28/h11-14,17H,3-10,15-16H2,1-2H3,(H,27,29)/b14-12+

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)=90.1617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.682 g/mol  logS: -6.34154  SlogP: 4.63864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386312  Sterimol/B1: 2.10629  Sterimol/B2: 2.56713  Sterimol/B3: 6.29713
  Sterimol/B4: 9.8379  Sterimol/L: 22.6442 
 
 Surface and Volume Properties
  Accessible surface: 846.097  Positive charged surface: 568.392  Negative charged surface: 277.706  Volume: 486.5
  Hydrophobic surface: 701.032  Hydrophilic surface: 145.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.