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


NCID-ZINC05850978

 MMsINC code: MMs02507878
Type: Neutral
Formula: C18H23N2O4S+
SMILES:   S(C)C=1N(C(OCc2ccccc2)=O)C(CC=1C=[N+](C)C)C(OC)=O
InChI:   InChI=1/C18H23N2O4S/c1-19(2)11-14-10-15(17(21)23-3)20(16(14)25-4)18(22)24-12-13-8-6-5-7-9-13/h5-9,11,15H,10,12H2,1-4H3/q+1/t15-/m0/s1

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)=114.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.458 g/mol  logS: -3.56651  SlogP: 2.7544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103157  Sterimol/B1: 2.71689  Sterimol/B2: 4.04232  Sterimol/B3: 5.14164
  Sterimol/B4: 8.67183  Sterimol/L: 15.6586 
 
 Surface and Volume Properties
  Accessible surface: 617.178  Positive charged surface: 450.442  Negative charged surface: 166.736  Volume: 343.375
  Hydrophobic surface: 517.07  Hydrophilic surface: 100.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.