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


IFLAB-ZINC05145528

 MMsINC code: MMs02071676
Type: Neutral
Formula: C17H18FNO3S2
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)CCSc1ccc(F)cc1
InChI:   InChI=1/C17H18FNO3S2/c1-10-11(2)24-16(15(10)17(21)22-3)19-14(20)8-9-23-13-6-4-12(18)5-7-13/h4-7H,8-9H2,1-3H3,(H,19,20)

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)=71.2728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.465 g/mol  logS: -5.40021  SlogP: 4.41154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126286  Sterimol/B1: 3.04579  Sterimol/B2: 3.13422  Sterimol/B3: 4.83545
  Sterimol/B4: 6.57335  Sterimol/L: 18.1134 
 
 Surface and Volume Properties
  Accessible surface: 631.476  Positive charged surface: 352.664  Negative charged surface: 278.812  Volume: 329.625
  Hydrophobic surface: 528.088  Hydrophilic surface: 103.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.