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


IBS-ZINC01254196

 MMsINC code: MMs01764541
Type: Neutral
Formula: C20H18FN3O2S
SMILES:   S1(=O)(=O)CC(\N=C\c2cn(nc2-c2ccc(F)cc2)-c2ccccc2)CC1
InChI:   InChI=1/C20H18FN3O2S/c21-17-8-6-15(7-9-17)20-16(12-22-18-10-11-27(25,26)14-18)13-24(23-20)19-4-2-1-3-5-19/h1-9,12-13,18H,10-11,14H2/b22-12+/t18-/m1/s1

Download   format file 
Drug Similarity  |  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)=87.9223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.447 g/mol  logS: -4.79161  SlogP: 3.2844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487326  Sterimol/B1: 3.51292  Sterimol/B2: 3.64046  Sterimol/B3: 3.66633
  Sterimol/B4: 6.8507  Sterimol/L: 17.5828 
 
 Surface and Volume Properties
  Accessible surface: 611.338  Positive charged surface: 308.564  Negative charged surface: 302.773  Volume: 343
  Hydrophobic surface: 494.573  Hydrophilic surface: 116.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.