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


NANOSIN-ZINC04745034

 MMsINC code: MMs02210844
Type: Neutral
Formula: C13H11ClO3S
SMILES:   Clc1cc(OS(=O)(=O)c2ccc(cc2)C)ccc1
InChI:   InChI=1/C13H11ClO3S/c1-10-5-7-13(8-6-10)18(15,16)17-12-4-2-3-11(14)9-12/h2-9H,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)=60.5199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.747 g/mol  logS: -4.69042  SlogP: 3.41612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.080997  Sterimol/B1: 3.24559  Sterimol/B2: 3.40213  Sterimol/B3: 4.03435
  Sterimol/B4: 6.62584  Sterimol/L: 12.993 
 
 Surface and Volume Properties
  Accessible surface: 456.108  Positive charged surface: 195.214  Negative charged surface: 260.895  Volume: 240.625
  Hydrophobic surface: 385.465  Hydrophilic surface: 70.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.