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


ENAMINE-ZINC03304038

 MMsINC code: MMs01360075
Type: Neutral
Formula: C18H16N2OS
SMILES:   S=C(Nc1cc(ccc1)C)Nc1c2c(ccc1)c(O)ccc2
InChI:   InChI=1/C18H16N2OS/c1-12-5-2-6-13(11-12)19-18(22)20-16-9-3-8-15-14(16)7-4-10-17(15)21/h2-11,21H,1H3,(H2,19,20,22)

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)=137.537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.405 g/mol  logS: -6.45854  SlogP: 4.66272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101677  Sterimol/B1: 2.2532  Sterimol/B2: 3.3849  Sterimol/B3: 5.6404
  Sterimol/B4: 5.89298  Sterimol/L: 16.1441 
 
 Surface and Volume Properties
  Accessible surface: 555.35  Positive charged surface: 304.67  Negative charged surface: 237.601  Volume: 296.5
  Hydrophobic surface: 436.079  Hydrophilic surface: 119.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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.