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


PUBCHEM-ZINC06004978

 MMsINC code: MMs03484958
Type: Ionized
Formula: C12H16N2O3S
SMILES:   S(=O)(=O)([O-])c1[n+](c2c([nH]1)cccc2)CC(CC)C
InChI:   InChI=1/C12H16N2O3S/c1-3-9(2)8-14-11-7-5-4-6-10(11)13-12(14)18(15,16)17/h4-7,9H,3,8H2,1-2H3,(H,15,16,17)/t9-/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)=64.2651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.337 g/mol  logS: -3.6435  SlogP: 1.672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0946857  Sterimol/B1: 2.54381  Sterimol/B2: 3.85336  Sterimol/B3: 4.04046
  Sterimol/B4: 6.6413  Sterimol/L: 13.4362 
 
 Surface and Volume Properties
  Accessible surface: 464.142  Positive charged surface: 259.882  Negative charged surface: 204.26  Volume: 242.125
  Hydrophobic surface: 283.414  Hydrophilic surface: 180.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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:  
   
Parent related molecule:


MMs03484957
PUBCHEM-ZINC06004978