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


PUBCHEM-ZINC05139694

 MMsINC code: MMs03211638
Type: Ionized
Formula: C12H21N2OS+
SMILES:   S(Cc1c[nH+]c(C)c([O-])c1CC[NH2+]CC)C
InChI:   InChI=1/C12H20N2OS/c1-4-13-6-5-11-10(8-16-3)7-14-9(2)12(11)15/h7,13,15H,4-6,8H2,1-3H3/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)=2.31885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.379 g/mol  logS: -1.38447  SlogP: 1.20809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608753  Sterimol/B1: 3.13115  Sterimol/B2: 3.17552  Sterimol/B3: 3.30056
  Sterimol/B4: 7.27745  Sterimol/L: 14.3138 
 
 Surface and Volume Properties
  Accessible surface: 496.502  Positive charged surface: 367.194  Negative charged surface: 129.307  Volume: 251.375
  Hydrophobic surface: 358.185  Hydrophilic surface: 138.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 2
  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:


MMs03211637
PUBCHEM-ZINC05139694