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


PUBCHEM-ZINC03677256

 MMsINC code: MMs03039319
Type: Neutral
Formula: C14H22N2OS
SMILES:   S(C)c1ccc(cc1C(O)CN1CCNCC1)C
InChI:   InChI=1/C14H22N2OS/c1-11-3-4-14(18-2)12(9-11)13(17)10-16-7-5-15-6-8-16/h3-4,9,13,15,17H,5-8,10H2,1-2H3/t13-/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)=87.9792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.409 g/mol  logS: -2.46489  SlogP: 1.75102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771586  Sterimol/B1: 2.20971  Sterimol/B2: 3.40923  Sterimol/B3: 3.44096
  Sterimol/B4: 8.75559  Sterimol/L: 14.222 
 
 Surface and Volume Properties
  Accessible surface: 500.339  Positive charged surface: 360.485  Negative charged surface: 139.854  Volume: 271.5
  Hydrophobic surface: 411.915  Hydrophilic surface: 88.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03039320
PUBCHEM-ZINC03677256