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


ENAMINE-ZINC03191551

 MMsINC code: MMs01301369
Type: Neutral
Formula: C20H15N3O2S
SMILES:   S1\C(\NC(=O)C1(c1ccccc1)c1ccccc1)=N\N=C\c1occc1
InChI:   InChI=1/C20H15N3O2S/c24-18-20(15-8-3-1-4-9-15,16-10-5-2-6-11-16)26-19(22-18)23-21-14-17-12-7-13-25-17/h1-14H,(H,22,23,24)/b21-14+

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)=96.6792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.425 g/mol  logS: -6.73638  SlogP: 4.0878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132076  Sterimol/B1: 2.43633  Sterimol/B2: 3.55578  Sterimol/B3: 5.55706
  Sterimol/B4: 9.38212  Sterimol/L: 16.5252 
 
 Surface and Volume Properties
  Accessible surface: 617.02  Positive charged surface: 322.028  Negative charged surface: 294.992  Volume: 332.75
  Hydrophobic surface: 484.576  Hydrophilic surface: 132.444
 
 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:  
   

Ions/Tautomers related molecules: no related molecules available.