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


OTAVA-ZINC06142188

 MMsINC code: MMs02605156
Type: Neutral
Formula: C18H12F3NO4S2
SMILES:   S(C1CC(=O)N(C1=O)c1ccccc1SC(F)(F)F)c1ccccc1C(O)=O
InChI:   InChI=1/C18H12F3NO4S2/c19-18(20,21)28-13-8-4-2-6-11(13)22-15(23)9-14(16(22)24)27-12-7-3-1-5-10(12)17(25)26/h1-8,14H,9H2,(H,25,26)/t14-/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)=122.194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.423 g/mol  logS: -6.84454  SlogP: 4.8408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171063  Sterimol/B1: 2.47438  Sterimol/B2: 3.97366  Sterimol/B3: 5.72648
  Sterimol/B4: 6.74792  Sterimol/L: 15.4626 
 
 Surface and Volume Properties
  Accessible surface: 595.138  Positive charged surface: 251.844  Negative charged surface: 343.295  Volume: 333.125
  Hydrophobic surface: 314.324  Hydrophilic surface: 280.814
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02605157
OTAVA-ZINC06142188