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


PUBCHEM-ZINC03620420

 MMsINC code: MMs03024073
Type: Neutral
Formula: C13H18N2OS
SMILES:   s1nc(OCCNCCCC)c2c1cccc2
InChI:   InChI=1/C13H18N2OS/c1-2-3-8-14-9-10-16-13-11-6-4-5-7-12(11)17-15-13/h4-7,14H,2-3,8-10H2,1H3

Download   format file 
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)=29.6895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.366 g/mol  logS: -3.10579  SlogP: 3.0648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402063  Sterimol/B1: 2.80893  Sterimol/B2: 2.84582  Sterimol/B3: 3.79604
  Sterimol/B4: 6.37981  Sterimol/L: 16.3337 
 
 Surface and Volume Properties
  Accessible surface: 519.705  Positive charged surface: 396.365  Negative charged surface: 117.787  Volume: 253.375
  Hydrophobic surface: 456.86  Hydrophilic surface: 62.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03024074
PUBCHEM-ZINC03620420