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


MAYBRIDGE-ZINC02144142

 MMsINC code: MMs02158372
Type: Neutral
Formula: C9H11ClINO2S
SMILES:   Ic1cc(Cl)ccc1S(=O)(=O)NCCC
InChI:   InChI=1/C9H11ClINO2S/c1-2-5-12-15(13,14)9-4-3-7(10)6-8(9)11/h3-4,6,12H,2,5H2,1H3

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)=6.6033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.615 g/mol  logS: -3.47765  SlogP: 2.6329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183567  Sterimol/B1: 2.65958  Sterimol/B2: 4.10398  Sterimol/B3: 4.51908
  Sterimol/B4: 6.14124  Sterimol/L: 13.1644 
 
 Surface and Volume Properties
  Accessible surface: 452.526  Positive charged surface: 184.431  Negative charged surface: 268.095  Volume: 231.875
  Hydrophobic surface: 360.767  Hydrophilic surface: 91.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.