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


PUBCHEM-ZINC05852231

 MMsINC code: MMs03417487
Type: Neutral
Formula: C15H15N3OS
SMILES:   S(CN1c2c(N(C)C(=O)c3cccnc13)cccc2)C
InChI:   InChI=1/C15H15N3OS/c1-17-12-7-3-4-8-13(12)18(10-20-2)14-11(15(17)19)6-5-9-16-14/h3-9H,10H2,1-2H3

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)=107.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.371 g/mol  logS: -3.10515  SlogP: 3.1302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.462355  Sterimol/B1: 2.43794  Sterimol/B2: 4.46774  Sterimol/B3: 5.20826
  Sterimol/B4: 7.12038  Sterimol/L: 11.5707 
 
 Surface and Volume Properties
  Accessible surface: 474.685  Positive charged surface: 294.384  Negative charged surface: 180.3  Volume: 269.375
  Hydrophobic surface: 393.163  Hydrophilic surface: 81.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.