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


ENAMINE-ZINC05072620

 MMsINC code: MMs01583733
Type: Neutral
Formula: C23H18N4O2S
SMILES:   S(=O)(=O)(\N=C(\C(C#N)c1[nH]c2c(n1)cccc2)/c1ccccc1)c1ccc(cc1
)C
InChI:   InChI=1/C23H18N4O2S/c1-16-11-13-18(14-12-16)30(28,29)27-22(17-7-3-2-4-8-17)19(15-24)23-25-20-9-5-6-10-21(20)26-23/h2-14,19H,1H3,(H,25,26)/b27-22+/t19-/m0/s1

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)=87.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.489 g/mol  logS: -6.63825  SlogP: 4.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999366  Sterimol/B1: 3.67157  Sterimol/B2: 3.77427  Sterimol/B3: 5.56074
  Sterimol/B4: 8.54036  Sterimol/L: 18.1181 
 
 Surface and Volume Properties
  Accessible surface: 673.352  Positive charged surface: 357.613  Negative charged surface: 315.739  Volume: 384.625
  Hydrophobic surface: 544.542  Hydrophilic surface: 128.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.