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


NCID-ZINC01703542

 MMsINC code: MMs02332569
Type: Neutral
Formula: C20H30N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(OC2CCCCCCC2)=O)cc1
InChI:   InChI=1/C20H30N2O4S/c23-20(26-18-9-5-2-1-3-6-10-18)21-17-11-13-19(14-12-17)27(24,25)22-15-7-4-8-16-22/h11-14,18H,1-10,15-16H2,(H,21,23)

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)=93.6807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -4.83308  SlogP: 4.5226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470714  Sterimol/B1: 4.0714  Sterimol/B2: 4.27211  Sterimol/B3: 4.52992
  Sterimol/B4: 4.73232  Sterimol/L: 19.1676 
 
 Surface and Volume Properties
  Accessible surface: 662.196  Positive charged surface: 458.196  Negative charged surface: 203.999  Volume: 372.5
  Hydrophobic surface: 561.262  Hydrophilic surface: 100.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.