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


CHEMBRIDGE-ZINC00300766

 MMsINC code: MMs00603850
Type: Neutral
Formula: C11H12NO2S2+
SMILES:   s1c2c([n+](CC)c1SCC(O)=O)cccc2
InChI:   InChI=1/C11H11NO2S2/c1-2-12-8-5-3-4-6-9(8)16-11(12)15-7-10(13)14/h3-6H,2,7H2,1H3/p+1

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)=34.6599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.354 g/mol  logS: -3.8858  SlogP: 2.6518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361033  Sterimol/B1: 2.06688  Sterimol/B2: 2.5563  Sterimol/B3: 3.39099
  Sterimol/B4: 7.66079  Sterimol/L: 14.4006 
 
 Surface and Volume Properties
  Accessible surface: 448.482  Positive charged surface: 255.941  Negative charged surface: 192.542  Volume: 224.5
  Hydrophobic surface: 283.905  Hydrophilic surface: 164.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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


MMs00603851
CHEMBRIDGE-ZINC00300766