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


PUBCHEM-ZINC04325326

 MMsINC code: MMs03113681
Type: Neutral
Formula: C12H12N2O2S3
SMILES:   s1cccc1CN(S(=O)(=O)c1sccc1)CCC#N
InChI:   InChI=1/C12H12N2O2S3/c13-6-3-7-14(10-11-4-1-8-17-11)19(15,16)12-5-2-9-18-12/h1-2,4-5,8-9H,3,7,10H2

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)=34.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.438 g/mol  logS: -3.09731  SlogP: 3.18058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228007  Sterimol/B1: 2.72453  Sterimol/B2: 3.87777  Sterimol/B3: 4.74995
  Sterimol/B4: 7.11694  Sterimol/L: 12.9009 
 
 Surface and Volume Properties
  Accessible surface: 476.506  Positive charged surface: 217.702  Negative charged surface: 258.804  Volume: 264
  Hydrophobic surface: 334.29  Hydrophilic surface: 142.216
 
 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.