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


ENAMINE-ZINC05210619

 MMsINC code: MMs01597169
Type: Neutral
Formula: C18H17N3O2S
SMILES:   S(CC(=O)Nc1ccccc1C)c1oc(nn1)-c1ccc(cc1)C
InChI:   InChI=1/C18H17N3O2S/c1-12-7-9-14(10-8-12)17-20-21-18(23-17)24-11-16(22)19-15-6-4-3-5-13(15)2/h3-10H,11H2,1-2H3,(H,19,22)

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)=81.742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -7.60587  SlogP: 4.08424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00640108  Sterimol/B1: 2.50058  Sterimol/B2: 2.63746  Sterimol/B3: 4.33678
  Sterimol/B4: 4.39334  Sterimol/L: 21.3206 
 
 Surface and Volume Properties
  Accessible surface: 617.059  Positive charged surface: 333.212  Negative charged surface: 283.847  Volume: 320.25
  Hydrophobic surface: 476.206  Hydrophilic surface: 140.853
 
 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.