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


NIH-ZINC04104058

 MMsINC code: MMs02532115
Type: Neutral
Formula: C21H29N3O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCCc1cc(OC)c(OC)cc1)c1c(noc1C)C
InChI:   InChI=1/C21H29N3O6S/c1-14-20(15(2)30-23-14)31(26,27)24-11-8-17(9-12-24)21(25)22-10-7-16-5-6-18(28-3)19(13-16)29-4/h5-6,13,17H,7-12H2,1-4H3,(H,22,25)

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)=82.8693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.544 g/mol  logS: -2.98313  SlogP: 2.06821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718319  Sterimol/B1: 2.95226  Sterimol/B2: 3.0166  Sterimol/B3: 6.26876
  Sterimol/B4: 7.54049  Sterimol/L: 19.9909 
 
 Surface and Volume Properties
  Accessible surface: 723.941  Positive charged surface: 500.459  Negative charged surface: 223.483  Volume: 414.875
  Hydrophobic surface: 590.332  Hydrophilic surface: 133.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.