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


PUBCHEM-ZINC00458413

 MMsINC code: MMs02687029
Type: Neutral
Formula: C15H17NOS2
SMILES:   S1C(=O)/C(/N=C1SCC)=C/c1c(cc(cc1C)C)C
InChI:   InChI=1/C15H17NOS2/c1-5-18-15-16-13(14(17)19-15)8-12-10(3)6-9(2)7-11(12)4/h6-8H,5H2,1-4H3/b13-8+

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)=61.9674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.439 g/mol  logS: -6.14102  SlogP: 4.33526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563692  Sterimol/B1: 2.83468  Sterimol/B2: 4.73656  Sterimol/B3: 4.79895
  Sterimol/B4: 5.13831  Sterimol/L: 16.1645 
 
 Surface and Volume Properties
  Accessible surface: 531.888  Positive charged surface: 302.793  Negative charged surface: 229.095  Volume: 280.75
  Hydrophobic surface: 389.771  Hydrophilic surface: 142.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.