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


PUBCHEM-ZINC01286672

 MMsINC code: MMs02794634
Type: Neutral
Formula: C15H21N3OS
SMILES:   S(CC(=O)NC1CCCCC1)c1ncnc2c1CCC2
InChI:   InChI=1/C15H21N3OS/c19-14(18-11-5-2-1-3-6-11)9-20-15-12-7-4-8-13(12)16-10-17-15/h10-11H,1-9H2,(H,18,19)

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)=29.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.419 g/mol  logS: -3.8377  SlogP: 2.50624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315154  Sterimol/B1: 2.51537  Sterimol/B2: 2.67402  Sterimol/B3: 3.79502
  Sterimol/B4: 6.18255  Sterimol/L: 17.5995 
 
 Surface and Volume Properties
  Accessible surface: 546.553  Positive charged surface: 416.987  Negative charged surface: 129.566  Volume: 282.5
  Hydrophobic surface: 420.131  Hydrophilic surface: 126.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.