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


IFLAB-ZINC02965926

 MMsINC code: MMs02003850
Type: Neutral
Formula: C18H21N2OS2+
SMILES:   s1cccc1C1(O)N2CCCSC2=[N+](C1)c1ccc(cc1)CC
InChI:   InChI=1/C18H21N2OS2/c1-2-14-6-8-15(9-7-14)19-13-18(21,16-5-3-11-22-16)20-10-4-12-23-17(19)20/h3,5-9,11,21H,2,4,10,12-13H2,1H3/q+1/t18-/m1/s1

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)=62.3502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.511 g/mol  logS: -5.40979  SlogP: 3.91977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967999  Sterimol/B1: 3.41554  Sterimol/B2: 3.96461  Sterimol/B3: 4.6012
  Sterimol/B4: 7.33502  Sterimol/L: 15.8486 
 
 Surface and Volume Properties
  Accessible surface: 580.194  Positive charged surface: 357.05  Negative charged surface: 223.144  Volume: 328.25
  Hydrophobic surface: 480.489  Hydrophilic surface: 99.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.