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


IFLAB-ZINC04061120

 MMsINC code: MMs02010434
Type: Neutral
Formula: C16H21N3OS
SMILES:   S(Cc1cccnc1)C1=NCCN1C(=O)C1CCCCC1
InChI:   InChI=1/C16H21N3OS/c20-15(14-6-2-1-3-7-14)19-10-9-18-16(19)21-12-13-5-4-8-17-11-13/h4-5,8,11,14H,1-3,6-7,9-10,12H2

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)=40.1206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.43 g/mol  logS: -3.70016  SlogP: 3.3597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703555  Sterimol/B1: 2.47374  Sterimol/B2: 2.60826  Sterimol/B3: 4.79138
  Sterimol/B4: 6.92528  Sterimol/L: 16.8858 
 
 Surface and Volume Properties
  Accessible surface: 555.053  Positive charged surface: 421.475  Negative charged surface: 133.577  Volume: 298
  Hydrophobic surface: 474.721  Hydrophilic surface: 80.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.