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


CHEMBRIDGE-ZINC04803112

 MMsINC code: MMs00787189
Type: Neutral
Formula: C17H10FNO3S
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(F)cc2)\C(=O)N(CC#C)C1=O
InChI:   InChI=1/C17H10FNO3S/c1-2-9-19-16(20)15(23-17(19)21)10-13-7-8-14(22-13)11-3-5-12(18)6-4-11/h1,3-8,10H,9H2/b15-10+

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)=41.4562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.335 g/mol  logS: -6.34505  SlogP: 3.75521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607539  Sterimol/B1: 2.18107  Sterimol/B2: 2.45806  Sterimol/B3: 4.97174
  Sterimol/B4: 8.35333  Sterimol/L: 14.6866 
 
 Surface and Volume Properties
  Accessible surface: 539.555  Positive charged surface: 228.104  Negative charged surface: 311.451  Volume: 284.125
  Hydrophobic surface: 412.352  Hydrophilic surface: 127.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.