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


PUBCHEM-ZINC06593680

 MMsINC code: MMs03812168
Type: Neutral
Formula: C14H23N3OS
SMILES:   s1cc(nc1C(N)CCC)C(=O)N1CCC(CC1)C
InChI:   InChI=1/C14H23N3OS/c1-3-4-11(15)13-16-12(9-19-13)14(18)17-7-5-10(2)6-8-17/h9-11H,3-8,15H2,1-2H3/t11-/m1/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)=64.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.424 g/mol  logS: -2.25788  SlogP: 2.9106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0787746  Sterimol/B1: 2.15989  Sterimol/B2: 2.96661  Sterimol/B3: 4.65091
  Sterimol/B4: 7.71413  Sterimol/L: 13.944 
 
 Surface and Volume Properties
  Accessible surface: 528.682  Positive charged surface: 371.399  Negative charged surface: 157.283  Volume: 279.375
  Hydrophobic surface: 401.174  Hydrophilic surface: 127.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.