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


ASINEX-ZINC02899792

 MMsINC code: MMs00280601
Type: Ionized
Formula: C17H11N2O4S2-
SMILES:   s1cccc1C(=O)Nc1cc(ccc1NC(=O)c1sccc1)C(=O)[O-]
InChI:   InChI=1/C17H12N2O4S2/c20-15(13-3-1-7-24-13)18-11-6-5-10(17(22)23)9-12(11)19-16(21)14-4-2-8-25-14/h1-9H,(H,18,20)(H,19,21)(H,22,23)/p-1

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)=53.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.417 g/mol  logS: -5.16805  SlogP: 2.6777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130064  Sterimol/B1: 2.55292  Sterimol/B2: 2.90368  Sterimol/B3: 5.67564
  Sterimol/B4: 8.41194  Sterimol/L: 15.3971 
 
 Surface and Volume Properties
  Accessible surface: 571.024  Positive charged surface: 228.425  Negative charged surface: 342.599  Volume: 314.625
  Hydrophobic surface: 408.195  Hydrophilic surface: 162.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00280600
ASINEX-ZINC02899792