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


ENAMINE-ZINC03602815

 MMsINC code: MMs01521588
Type: Neutral
Formula: C14H12N2OS3
SMILES:   s1cccc1CNC(=O)CSc1sc2c(n1)cccc2
InChI:   InChI=1/C14H12N2OS3/c17-13(15-8-10-4-3-7-18-10)9-19-14-16-11-5-1-2-6-12(11)20-14/h1-7H,8-9H2,(H,15,17)

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)=39.3833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.461 g/mol  logS: -5.44027  SlogP: 4.0327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181699  Sterimol/B1: 3.31328  Sterimol/B2: 3.90322  Sterimol/B3: 4.06505
  Sterimol/B4: 4.5773  Sterimol/L: 18.5261 
 
 Surface and Volume Properties
  Accessible surface: 557.729  Positive charged surface: 262.488  Negative charged surface: 295.241  Volume: 280
  Hydrophobic surface: 431.525  Hydrophilic surface: 126.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.