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


IBS-ZINC00495236

 MMsINC code: MMs01739667
Type: Neutral
Formula: C14H24N2S
SMILES:   S=C1NC2(C3C(N1C)CCCC3)CCCCC2
InChI:   InChI=1/C14H24N2S/c1-16-12-8-4-3-7-11(12)14(15-13(16)17)9-5-2-6-10-14/h11-12H,2-10H2,1H3,(H,15,17)/t11-,12-/m0/s1

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)=41.1661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.426 g/mol  logS: -3.9176  SlogP: 3.068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187029  Sterimol/B1: 3.617  Sterimol/B2: 3.76882  Sterimol/B3: 3.9032
  Sterimol/B4: 7.61962  Sterimol/L: 11.6847 
 
 Surface and Volume Properties
  Accessible surface: 446.283  Positive charged surface: 327.305  Negative charged surface: 118.978  Volume: 258.125
  Hydrophobic surface: 376.203  Hydrophilic surface: 70.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.