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


OTAVA-ZINC01980620

 MMsINC code: MMs02576244
Type: Neutral
Formula: C17H16FN3O2S
SMILES:   s1c2N=CN(C(C(=O)Nc3ccc(F)cc3)C)C(=O)c2cc1CC
InChI:   InChI=1/C17H16FN3O2S/c1-3-13-8-14-16(24-13)19-9-21(17(14)23)10(2)15(22)20-12-6-4-11(18)5-7-12/h4-10H,3H2,1-2H3,(H,20,22)/t10-/m1/s1

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)=60.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.398 g/mol  logS: -5.08053  SlogP: 3.59237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409765  Sterimol/B1: 3.41376  Sterimol/B2: 4.2329  Sterimol/B3: 4.69339
  Sterimol/B4: 5.13901  Sterimol/L: 18.6931 
 
 Surface and Volume Properties
  Accessible surface: 578.53  Positive charged surface: 315.747  Negative charged surface: 262.783  Volume: 309.625
  Hydrophobic surface: 444.668  Hydrophilic surface: 133.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.