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


PUBCHEM-ZINC00414019

 MMsINC code: MMs02678893
Type: Neutral
Formula: C16H17N3S2
SMILES:   s1c2nc(nc(SCc3cccnc3)c2c(C)c1C)CC
InChI:   InChI=1/C16H17N3S2/c1-4-13-18-15(20-9-12-6-5-7-17-8-12)14-10(2)11(3)21-16(14)19-13/h5-8H,4,9H2,1-3H3

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)=61.1687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.465 g/mol  logS: -5.06301  SlogP: 4.82421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741877  Sterimol/B1: 2.56174  Sterimol/B2: 2.96483  Sterimol/B3: 4.23327
  Sterimol/B4: 10.0606  Sterimol/L: 15.0555 
 
 Surface and Volume Properties
  Accessible surface: 563.752  Positive charged surface: 349.286  Negative charged surface: 207.95  Volume: 297.875
  Hydrophobic surface: 470.418  Hydrophilic surface: 93.334
 
 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.