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


NCID-ZINC05437388

 MMsINC code: MMs02461973
Type: Neutral
Formula: C7H13NOS2
SMILES:   S1CCCSC1C(=O)N(C)C
InChI:   InChI=1/C7H13NOS2/c1-8(2)6(9)7-10-4-3-5-11-7/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)=45.3803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.319 g/mol  logS: -1.87222  SlogP: 1.2708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804876  Sterimol/B1: 2.83169  Sterimol/B2: 3.29547  Sterimol/B3: 3.42993
  Sterimol/B4: 4.10181  Sterimol/L: 11.6231 
 
 Surface and Volume Properties
  Accessible surface: 370.525  Positive charged surface: 280.164  Negative charged surface: 90.3608  Volume: 176.75
  Hydrophobic surface: 279.556  Hydrophilic surface: 90.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.