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


PUBCHEM-ZINC00189693

 MMsINC code: MMs02637847
Type: Neutral
Formula: C10H13NO2S2
SMILES:   s1c(S(=O)(=O)CC)c(cc1CC)CC#N
InChI:   InChI=1/C10H13NO2S2/c1-3-9-7-8(5-6-11)10(14-9)15(12,13)4-2/h7H,3-5H2,1-2H3

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)=37.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.351 g/mol  logS: -2.74535  SlogP: 2.17012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933213  Sterimol/B1: 3.0828  Sterimol/B2: 3.21046  Sterimol/B3: 3.56879
  Sterimol/B4: 6.22752  Sterimol/L: 13.3515 
 
 Surface and Volume Properties
  Accessible surface: 444.76  Positive charged surface: 250.361  Negative charged surface: 194.399  Volume: 219.125
  Hydrophobic surface: 274.345  Hydrophilic surface: 170.415
 
 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.