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


CHEMDIV-ZINC06186335

 MMsINC code: MMs00998111
Type: Neutral
Formula: C17H15FN2O6S
SMILES:   S1C2N(C(=O)C2NC(=O)c2cc(F)ccc2)C(C(O)=O)=C(C1)COC(=O)C
InChI:   InChI=1/C17H15FN2O6S/c1-8(21)26-6-10-7-27-16-12(15(23)20(16)13(10)17(24)25)19-14(22)9-3-2-4-11(18)5-9/h2-5,12,16H,6-7H2,1H3,(H,19,22)(H,24,25)/t12-,16-/m1/s1

Download   format file 
Drug Similarity  |  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)=91.0662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.379 g/mol  logS: -4.05519  SlogP: 0.741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700005  Sterimol/B1: 2.38476  Sterimol/B2: 3.48439  Sterimol/B3: 4.17841
  Sterimol/B4: 7.82232  Sterimol/L: 17.7294 
 
 Surface and Volume Properties
  Accessible surface: 606.278  Positive charged surface: 303.623  Negative charged surface: 268.471  Volume: 323.375
  Hydrophobic surface: 367.375  Hydrophilic surface: 238.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00998112
CHEMDIV-ZINC06186335