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


OAKWOOD-ZINC04253383

 MMsINC code: MMs02550046
Type: Ionized
Formula: C12H9ClNO2S-
SMILES:   Clc1cc(NC(C(=O)[O-])c2sccc2)ccc1
InChI:   InChI=1/C12H10ClNO2S/c13-8-3-1-4-9(7-8)14-11(12(15)16)10-5-2-6-17-10/h1-7,11,14H,(H,15,16)/p-1/t11-/m0/s1

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)=69.3561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.728 g/mol  logS: -3.74649  SlogP: 2.4001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694418  Sterimol/B1: 2.54125  Sterimol/B2: 2.73434  Sterimol/B3: 4.59731
  Sterimol/B4: 5.94886  Sterimol/L: 13.6995 
 
 Surface and Volume Properties
  Accessible surface: 461.729  Positive charged surface: 166.199  Negative charged surface: 295.53  Volume: 231.5
  Hydrophobic surface: 380.13  Hydrophilic surface: 81.599
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02550045
OAKWOOD-ZINC04253383