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


CHEMDIV-ZINC05058481

 MMsINC code: MMs00985674
Type: Neutral
Formula: C19H24N2O5S
SMILES:   S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCC1OCCC1
InChI:   InChI=1/C19H24N2O5S/c1-13-6-3-4-8-16(13)19-21-17(14(2)26-19)11-27(23,24)12-18(22)20-10-15-7-5-9-25-15/h3-4,6,8,15H,5,7,9-12H2,1-2H3,(H,20,22)/t15-/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)=67.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.476 g/mol  logS: -4.77762  SlogP: 2.43484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491168  Sterimol/B1: 2.38889  Sterimol/B2: 4.22789  Sterimol/B3: 5.32057
  Sterimol/B4: 5.96846  Sterimol/L: 21.4673 
 
 Surface and Volume Properties
  Accessible surface: 689.499  Positive charged surface: 457.315  Negative charged surface: 232.184  Volume: 362.875
  Hydrophobic surface: 569.12  Hydrophilic surface: 120.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.