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


PUBCHEM-ZINC06485367

 MMsINC code: MMs03761511
Type: Ionized
Formula: C12H20NOS2+
SMILES:   S(CC([NH2+]Cc1ccccc1)CO)CSC
InChI:   InChI=1/C12H19NOS2/c1-15-10-16-9-12(8-14)13-7-11-5-3-2-4-6-11/h2-6,12-14H,7-10H2,1H3/p+1/t12-/m0/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)=31.6656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.43 g/mol  logS: -2.58771  SlogP: 1.431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139907  Sterimol/B1: 2.06589  Sterimol/B2: 2.69192  Sterimol/B3: 4.37694
  Sterimol/B4: 8.60646  Sterimol/L: 12.6924 
 
 Surface and Volume Properties
  Accessible surface: 509.01  Positive charged surface: 330.138  Negative charged surface: 178.873  Volume: 262.25
  Hydrophobic surface: 387.383  Hydrophilic surface: 121.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs03761510
PUBCHEM-ZINC06485367