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


CHEMDIV-ZINC04144071

 MMsINC code: MMs00929272
Type: Neutral
Formula: C20H18N6S2+2
SMILES:   S(Cc1ccc(cc1)CSc1[nH+]c2ncccc2[nH]1)c1[nH+]c2ncccc2[nH]1
InChI:   InChI=1/C20H16N6S2/c1-3-15-17(21-9-1)25-19(23-15)27-11-13-5-7-14(8-6-13)12-28-20-24-16-4-2-10-22-18(16)26-20/h1-10H,11-12H2,(H,21,23,25)(H,22,24,26)/p+2

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)=15.2583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.538 g/mol  logS: -8.91542  SlogP: 4.1848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0079962  Sterimol/B1: 3.14986  Sterimol/B2: 3.32515  Sterimol/B3: 3.99114
  Sterimol/B4: 4.52561  Sterimol/L: 23.9423 
 
 Surface and Volume Properties
  Accessible surface: 706.84  Positive charged surface: 454.536  Negative charged surface: 252.304  Volume: 372.625
  Hydrophobic surface: 436.784  Hydrophilic surface: 270.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 4
  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


MMs00929274
CHEMDIV-ZINC04144071


MMs00929273
CHEMDIV-ZINC04144071