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


ASINEX-ZINC04984181

 MMsINC code: MMs00422094
Type: Tautomer
Formula: C15H19N3S2
SMILES:   S(C)c1ccc(cc1)CNCCCSc1ncccn1
InChI:   InChI=1/C15H19N3S2/c1-19-14-6-4-13(5-7-14)12-16-8-3-11-20-15-17-9-2-10-18-15/h2,4-7,9-10,16H,3,8,11-12H2,1H3

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)=29.3871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.47 g/mol  logS: -4.66889  SlogP: 3.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321935  Sterimol/B1: 2.32667  Sterimol/B2: 3.25028  Sterimol/B3: 3.52525
  Sterimol/B4: 5.26528  Sterimol/L: 20.881 
 
 Surface and Volume Properties
  Accessible surface: 594.017  Positive charged surface: 386.688  Negative charged surface: 207.328  Volume: 300.5
  Hydrophobic surface: 462.681  Hydrophilic surface: 131.336
 
 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:  
   
Parent related molecule:


MMs00422093
ASINEX-ZINC04984181