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


ENAMINE-ZINC03577856

 MMsINC code: MMs01516324
Type: Neutral
Formula: C18H18FN3O3S
SMILES:   s1c2cc(F)ccc2nc1NC(=O)CCN1C(=O)C2C(CCCC2)C1=O
InChI:   InChI=1/C18H18FN3O3S/c19-10-5-6-13-14(9-10)26-18(20-13)21-15(23)7-8-22-16(24)11-3-1-2-4-12(11)17(22)25/h5-6,9,11-12H,1-4,7-8H2,(H,20,21,23)/t11-,12+

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)=19.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -4.74923  SlogP: 2.9392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0377472  Sterimol/B1: 2.42899  Sterimol/B2: 3.57939  Sterimol/B3: 4.45891
  Sterimol/B4: 5.96261  Sterimol/L: 19.7172 
 
 Surface and Volume Properties
  Accessible surface: 610.474  Positive charged surface: 360.32  Negative charged surface: 250.154  Volume: 325.5
  Hydrophobic surface: 473.235  Hydrophilic surface: 137.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.