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


CHEMDIV-ZINC06737781

 MMsINC code: MMs01006030
Type: Neutral
Formula: C17H20N4OS
SMILES:   s1cccc1Cn1c2ncccc2nc1CCC(=O)NCCC
InChI:   InChI=1/C17H20N4OS/c1-2-9-18-16(22)8-7-15-20-14-6-3-10-19-17(14)21(15)12-13-5-4-11-23-13/h3-6,10-11H,2,7-9,12H2,1H3,(H,18,22)

Download   format file 
Drug Similarity  |  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)=38.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.44 g/mol  logS: -3.7024  SlogP: 3.26627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0484425  Sterimol/B1: 3.51786  Sterimol/B2: 3.65074  Sterimol/B3: 5.39573
  Sterimol/B4: 6.26686  Sterimol/L: 17.2726 
 
 Surface and Volume Properties
  Accessible surface: 594.322  Positive charged surface: 391.267  Negative charged surface: 203.055  Volume: 319.5
  Hydrophobic surface: 489.779  Hydrophilic surface: 104.543
 
 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.