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


NCID-ZINC01684518

 MMsINC code: MMs02317906
Type: Neutral
Formula: C9H7NO3S
SMILES:   s1c2c(nc1OCC(O)=O)cccc2
InChI:   InChI=1/C9H7NO3S/c11-8(12)5-13-9-10-6-3-1-2-4-7(6)14-9/h1-4H,5H2,(H,11,12)

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)=30.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.225 g/mol  logS: -2.71795  SlogP: 1.7597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00627948  Sterimol/B1: 2.3735  Sterimol/B2: 2.3766  Sterimol/B3: 3.2655
  Sterimol/B4: 4.63832  Sterimol/L: 13.9809 
 
 Surface and Volume Properties
  Accessible surface: 396.237  Positive charged surface: 205.135  Negative charged surface: 191.102  Volume: 176.875
  Hydrophobic surface: 239.934  Hydrophilic surface: 156.303
 
 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


MMs02317907
NCID-ZINC01684518