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


MAYBRIDGE-ZINC00124224

 MMsINC code: MMs02135884
Type: Ionized
Formula: C12H7ClN3O2S-
SMILES:   Clc1ccc(cc1)-c1nc2SC(C(=O)[O-])=C(n2n1)C
InChI:   InChI=1/C12H8ClN3O2S/c1-6-9(11(17)18)19-12-14-10(15-16(6)12)7-2-4-8(13)5-3-7/h2-5H,1H3,(H,17,18)/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)=49.0347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.726 g/mol  logS: -5.37418  SlogP: 1.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00980438  Sterimol/B1: 2.11784  Sterimol/B2: 2.66341  Sterimol/B3: 2.82362
  Sterimol/B4: 6.23169  Sterimol/L: 16.0515 
 
 Surface and Volume Properties
  Accessible surface: 474.712  Positive charged surface: 173.489  Negative charged surface: 301.222  Volume: 238.625
  Hydrophobic surface: 343.711  Hydrophilic surface: 131.001
 
 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:


MMs02135883
MAYBRIDGE-ZINC00124224