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


IFLAB-ZINC04107782

 MMsINC code: MMs02016919
Type: Neutral
Formula: C17H18FN3O2S2
SMILES:   S1C2=C(N=C(SCC(=O)NCc3ccc(F)cc3)N(C)C2=O)CC1C
InChI:   InChI=1/C17H18FN3O2S2/c1-10-7-13-15(25-10)16(23)21(2)17(20-13)24-9-14(22)19-8-11-3-5-12(18)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,22)/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)=50.4974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -5.5581  SlogP: 3.0065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382674  Sterimol/B1: 2.29293  Sterimol/B2: 3.39041  Sterimol/B3: 3.8521
  Sterimol/B4: 9.43863  Sterimol/L: 17.4495 
 
 Surface and Volume Properties
  Accessible surface: 638.148  Positive charged surface: 395.019  Negative charged surface: 243.129  Volume: 332.5
  Hydrophobic surface: 450.789  Hydrophilic surface: 187.359
 
 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.