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


MAYBRIDGE-ZINC00082520

 MMsINC code: MMs02129119
Type: Neutral
Formula: C12H10ClNO3S
SMILES:   Clc1cc(N)c(Oc2ccsc2C(OC)=O)cc1
InChI:   InChI=1/C12H10ClNO3S/c1-16-12(15)11-10(4-5-18-11)17-9-3-2-7(13)6-8(9)14/h2-6H,14H2,1H3

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)=59.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.735 g/mol  logS: -3.81116  SlogP: 3.5626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142524  Sterimol/B1: 2.30971  Sterimol/B2: 3.67207  Sterimol/B3: 4.35631
  Sterimol/B4: 6.40008  Sterimol/L: 15.5579 
 
 Surface and Volume Properties
  Accessible surface: 479.699  Positive charged surface: 247.267  Negative charged surface: 232.431  Volume: 238.25
  Hydrophobic surface: 392.626  Hydrophilic surface: 87.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.