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


KEYORGANICS-ZINC04090531

 MMsINC code: MMs02122162
Type: Neutral
Formula: C11H7ClO2S
SMILES:   Clc1ccc(cc1)-c1ccsc1C(O)=O
InChI:   InChI=1/C11H7ClO2S/c12-8-3-1-7(2-4-8)9-5-6-15-10(9)11(13)14/h1-6H,(H,13,14)

Download   format file 
Drug Similarity  |  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)=42.7834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.694 g/mol  logS: -4.32162  SlogP: 3.7667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903689  Sterimol/B1: 2.11838  Sterimol/B2: 2.94713  Sterimol/B3: 3.5507
  Sterimol/B4: 6.0829  Sterimol/L: 12.6943 
 
 Surface and Volume Properties
  Accessible surface: 408.49  Positive charged surface: 159.797  Negative charged surface: 248.693  Volume: 199.125
  Hydrophobic surface: 328.216  Hydrophilic surface: 80.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02122163
KEYORGANICS-ZINC04090531