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


PUBCHEM-ZINC03765362

 MMsINC code: MMs03074532
Type: Ionized
Formula: C17H10ClN2O5S-
SMILES:   Clc1ccc(cc1C(=O)[O-])-c1oc(cc1)\C=C/1\SC(=NC\1=O)NC(=O)C
InChI:   InChI=1/C17H11ClN2O5S/c1-8(21)19-17-20-15(22)14(26-17)7-10-3-5-13(25-10)9-2-4-12(18)11(6-9)16(23)24/h2-7H,1H3,(H,23,24)(H,19,20,21,22)/p-1/b14-7-

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)=23.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.795 g/mol  logS: -6.69099  SlogP: 2.0699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00801487  Sterimol/B1: 2.76489  Sterimol/B2: 3.1257  Sterimol/B3: 3.60816
  Sterimol/B4: 8.44715  Sterimol/L: 16.1639 
 
 Surface and Volume Properties
  Accessible surface: 602.512  Positive charged surface: 242.946  Negative charged surface: 359.566  Volume: 316.25
  Hydrophobic surface: 363.64  Hydrophilic surface: 238.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs03074531
PUBCHEM-ZINC03765362