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


IFLAB-ZINC02458596

 MMsINC code: MMs01991418
Type: Neutral
Formula: C10H7NO3S
SMILES:   s1c(ccc1C(O)=O)C=1C=CC(=O)NC=1
InChI:   InChI=1/C10H7NO3S/c12-9-4-1-6(5-11-9)7-2-3-8(15-7)10(13)14/h1-5H,(H,11,12)(H,13,14)

Download   format file 
Drug Similarity  |  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)=36.8398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.236 g/mol  logS: -2.39682  SlogP: 1.4732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585169  Sterimol/B1: 2.30519  Sterimol/B2: 2.43565  Sterimol/B3: 3.41421
  Sterimol/B4: 4.5039  Sterimol/L: 13.703 
 
 Surface and Volume Properties
  Accessible surface: 399.502  Positive charged surface: 180.983  Negative charged surface: 218.519  Volume: 185.875
  Hydrophobic surface: 223.245  Hydrophilic surface: 176.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01991419
IFLAB-ZINC02458596