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


OTAVA-ZINC05551794

 MMsINC code: MMs02600679
Type: Neutral
Formula: C12H11NO5S3
SMILES:   S1\C(=C/c2cc(O)ccc2)\C(=O)N(CCS(O)(=O)=O)C1=S
InChI:   InChI=1/C12H11NO5S3/c14-9-3-1-2-8(6-9)7-10-11(15)13(12(19)20-10)4-5-21(16,17)18/h1-3,6-7,14H,4-5H2,(H,16,17,18)/b10-7-

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)=45.0858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.42 g/mol  logS: -3.89655  SlogP: 0.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287828  Sterimol/B1: 2.78175  Sterimol/B2: 2.97287  Sterimol/B3: 3.46798
  Sterimol/B4: 6.63456  Sterimol/L: 16.562 
 
 Surface and Volume Properties
  Accessible surface: 521.973  Positive charged surface: 220.479  Negative charged surface: 301.494  Volume: 271
  Hydrophobic surface: 223.095  Hydrophilic surface: 298.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs02600680
OTAVA-ZINC05551794