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


ASINEX-ZINC02891583

 MMsINC code: MMs00280183
Type: Ionized
Formula: C20H12NO3S2-
SMILES:   S1\C(=C/c2c3c(cc4c2cccc4)cccc3)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C20H13NO3S2/c22-18(23)11-21-19(24)17(26-20(21)25)10-16-14-7-3-1-5-12(14)9-13-6-2-4-8-15(13)16/h1-10H,11H2,(H,22,23)/p-1/b17-10-

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)=72.2053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.452 g/mol  logS: -8.25  SlogP: 2.9441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692561  Sterimol/B1: 2.51727  Sterimol/B2: 3.52229  Sterimol/B3: 5.45825
  Sterimol/B4: 10.0082  Sterimol/L: 15.5659 
 
 Surface and Volume Properties
  Accessible surface: 582.279  Positive charged surface: 243.423  Negative charged surface: 323.37  Volume: 332.375
  Hydrophobic surface: 367.894  Hydrophilic surface: 214.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00280182
ASINEX-ZINC02891583