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


IBS-ZINC05489243

 MMsINC code: MMs01953487
Type: Ionized
Formula: C18H13FNO4S2-
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(F)cc2)\C(=O)N(C(CC)C(=O)[O-])C1=S
InChI:   InChI=1/C18H14FNO4S2/c1-2-13(17(22)23)20-16(21)15(26-18(20)25)9-12-7-8-14(24-12)10-3-5-11(19)6-4-10/h3-9,13H,2H2,1H3,(H,22,23)/p-1/b15-9+/t13-/m0/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)=46.0616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.435 g/mol  logS: -7.46495  SlogP: 2.8154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0965869  Sterimol/B1: 2.19723  Sterimol/B2: 4.8649  Sterimol/B3: 6.34308
  Sterimol/B4: 6.41468  Sterimol/L: 15.2846 
 
 Surface and Volume Properties
  Accessible surface: 589.852  Positive charged surface: 246.816  Negative charged surface: 343.036  Volume: 330.625
  Hydrophobic surface: 385.964  Hydrophilic surface: 203.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs01953486
IBS-ZINC05489243