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


PUBCHEM-ZINC03714068

 MMsINC code: MMs03054782
Type: Ionized
Formula: C17H24N2S2+2
SMILES:   s1cccc1C([NH+]1CCC[NH2+]CC1)c1ccc(SC)cc1
InChI:   InChI=1/C17H22N2S2/c1-20-15-7-5-14(6-8-15)17(16-4-2-13-21-16)19-11-3-9-18-10-12-19/h2,4-8,13,17-18H,3,9-12H2,1H3/p+2/t17-/m1/s1

Download   format file 
Drug Similarity  |  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)=79.2259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.525 g/mol  logS: -3.92107  SlogP: 1.5069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157757  Sterimol/B1: 3.03873  Sterimol/B2: 3.48283  Sterimol/B3: 4.97281
  Sterimol/B4: 8.78784  Sterimol/L: 14.4304 
 
 Surface and Volume Properties
  Accessible surface: 572.946  Positive charged surface: 376.181  Negative charged surface: 196.765  Volume: 326.875
  Hydrophobic surface: 471.284  Hydrophilic surface: 101.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:  
   
Parent related molecule:


MMs03054781
PUBCHEM-ZINC03714068