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


PUBCHEM-ZINC05570041

 MMsINC code: MMs03309869
Type: Ionized
Formula: C8H10NO3S2-
SMILES:   S(CCO)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C8H10NO3S2/c9-14(11,12)8-3-1-7(2-4-8)13-6-5-10/h1-4,10H,5-6H2,(H-,9,11,12)/q-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)=30.6193 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.304 g/mol  logS: -2.45474  SlogP: 0.7426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622973  Sterimol/B1: 2.49405  Sterimol/B2: 2.96585  Sterimol/B3: 3.96042
  Sterimol/B4: 5.06971  Sterimol/L: 13.7731 
 
 Surface and Volume Properties
  Accessible surface: 424.686  Positive charged surface: 205.452  Negative charged surface: 219.234  Volume: 192.625
  Hydrophobic surface: 231.017  Hydrophilic surface: 193.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  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:  
   
Parent related molecule:


MMs03309868
PUBCHEM-ZINC05570041