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


PUBCHEM-ZINC00599147

 MMsINC code: MMs02711434
Type: Neutral
Formula: C19H22NO4S2+
SMILES:   s1cccc1C(O)(C(OC1CC2[N+](C(C1)C1OC12)(C)C)=O)c1sccc1
InChI:   InChI=1/C19H22NO4S2/c1-20(2)12-9-11(10-13(20)17-16(12)24-17)23-18(21)19(22,14-5-3-7-25-14)15-6-4-8-26-15/h3-8,11-13,16-17,22H,9-10H2,1-2H3/q+1/t11-,12+,13-,16-,17+

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)=231.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.52 g/mol  logS: -3.70552  SlogP: 2.6572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124725  Sterimol/B1: 3.77973  Sterimol/B2: 4.12519  Sterimol/B3: 5.36111
  Sterimol/B4: 6.3158  Sterimol/L: 14.7438 
 
 Surface and Volume Properties
  Accessible surface: 593.951  Positive charged surface: 359.224  Negative charged surface: 234.727  Volume: 346.625
  Hydrophobic surface: 506.928  Hydrophilic surface: 87.023
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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.