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


NCID-ZINC01714519

 MMsINC code: MMs02340648
Type: Ionized
Formula: C9H14NO2S2+
SMILES:   S(SCC[NH3+])(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C9H13NO2S2/c1-8-2-4-9(5-3-8)14(11,12)13-7-6-10/h2-5H,6-7,10H2,1H3/p+1

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)=24.3505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.348 g/mol  logS: -2.77026  SlogP: 0.65882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364771  Sterimol/B1: 3.13923  Sterimol/B2: 3.49036  Sterimol/B3: 3.61207
  Sterimol/B4: 3.68906  Sterimol/L: 14.6363 
 
 Surface and Volume Properties
  Accessible surface: 446.095  Positive charged surface: 272.356  Negative charged surface: 173.739  Volume: 211
  Hydrophobic surface: 280.609  Hydrophilic surface: 165.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs02340647
NCID-ZINC01714519