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


CHEMDIV-ZINC06901451

 MMsINC code: MMs01059303
Type: Neutral
Formula: C21H31N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(n(cc2)CC(=O)NCCCOC(C)C)cc1
InChI:   InChI=1/C21H31N3O4S/c1-17(2)28-14-6-10-22-21(25)16-23-13-9-18-15-19(7-8-20(18)23)29(26,27)24-11-4-3-5-12-24/h7-9,13,15,17H,3-6,10-12,14,16H2,1-2H3,(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)=36.6228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.562 g/mol  logS: -3.4079  SlogP: 3.0136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026091  Sterimol/B1: 3.61689  Sterimol/B2: 4.34677  Sterimol/B3: 4.67019
  Sterimol/B4: 5.80134  Sterimol/L: 23.1198 
 
 Surface and Volume Properties
  Accessible surface: 751.791  Positive charged surface: 515.095  Negative charged surface: 230.699  Volume: 408
  Hydrophobic surface: 589.774  Hydrophilic surface: 162.017
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.