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


SIAL-ZINC01319410

 MMsINC code: MMs03913751
Type: Neutral
Formula: C11H9NO2S2
SMILES:   S1\C(=C(\C)/c2cc(O)ccc2)\C(=O)NC1=S
InChI:   InChI=1/C11H9NO2S2/c1-6(7-3-2-4-8(13)5-7)9-10(14)12-11(15)16-9/h2-5,13H,1H3,(H,12,14,15)/b9-6+

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)=34.0758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.33 g/mol  logS: -3.99894  SlogP: 2.2711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126121  Sterimol/B1: 2.09084  Sterimol/B2: 2.68003  Sterimol/B3: 4.14916
  Sterimol/B4: 6.21575  Sterimol/L: 13.9005 
 
 Surface and Volume Properties
  Accessible surface: 437.36  Positive charged surface: 207.998  Negative charged surface: 229.362  Volume: 216.875
  Hydrophobic surface: 207.546  Hydrophilic surface: 229.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.