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


ASINEX-ZINC04905673

 MMsINC code: MMs00401071
Type: Neutral
Formula: C11H12INO4S
SMILES:   Ic1cc(cc(OC)c1O)C1SCC(N1)C(O)=O
InChI:   InChI=1/C11H12INO4S/c1-17-8-3-5(2-6(12)9(8)14)10-13-7(4-18-10)11(15)16/h2-3,7,10,13-14H,4H2,1H3,(H,15,16)/t7-,10+/m1/s1

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)=65.8542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.19 g/mol  logS: -2.82262  SlogP: 1.8891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589466  Sterimol/B1: 1.969  Sterimol/B2: 2.684  Sterimol/B3: 4.09387
  Sterimol/B4: 8.54804  Sterimol/L: 14.1452 
 
 Surface and Volume Properties
  Accessible surface: 504.318  Positive charged surface: 281.299  Negative charged surface: 223.02  Volume: 254.625
  Hydrophobic surface: 307.183  Hydrophilic surface: 197.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00401072
ASINEX-ZINC04905673