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


NCID-ZINC01700460

 MMsINC code: MMs02330219
Type: Neutral
Formula: C11H13ClO2S
SMILES:   ClC1CCCC1S(=O)(=O)c1ccccc1
InChI:   InChI=1/C11H13ClO2S/c12-10-7-4-8-11(10)15(13,14)9-5-2-1-3-6-9/h1-3,5-6,10-11H,4,7-8H2/t10-,11-/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)=32.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.742 g/mol  logS: -3.045  SlogP: 3.0401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131159  Sterimol/B1: 3.22494  Sterimol/B2: 3.547  Sterimol/B3: 4.27102
  Sterimol/B4: 4.96678  Sterimol/L: 12.3195 
 
 Surface and Volume Properties
  Accessible surface: 407.687  Positive charged surface: 212.634  Negative charged surface: 195.053  Volume: 215.875
  Hydrophobic surface: 309.288  Hydrophilic surface: 98.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.