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


NIH-ZINC04373612

 MMsINC code: MMs02534712
Type: Neutral
Formula: C24H31N3O6S
SMILES:   S(=O)(=O)(N1CCC(NC(=O)C(NC(=O)C)Cc2cc(OC)c(OC)cc2)CC1)c1cccc
c1
InChI:   InChI=1/C24H31N3O6S/c1-17(28)25-21(15-18-9-10-22(32-2)23(16-18)33-3)24(29)26-19-11-13-27(14-12-19)34(30,31)20-7-5-4-6-8-20/h4-10,16,19,21H,11-15H2,1-3H3,(H,25,28)(H,26,29)/t21-/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)=106.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.593 g/mol  logS: -4.13345  SlogP: 1.72047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0655001  Sterimol/B1: 2.1282  Sterimol/B2: 3.37454  Sterimol/B3: 5.5365
  Sterimol/B4: 9.69158  Sterimol/L: 18.3648 
 
 Surface and Volume Properties
  Accessible surface: 764.345  Positive charged surface: 523.395  Negative charged surface: 240.95  Volume: 451.625
  Hydrophobic surface: 627.261  Hydrophilic surface: 137.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.