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


CHEMSTAR-ZINC04502907

 MMsINC code: MMs01112708
Type: Neutral
Formula: C17H17N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)N\N=C\c1ccccc1C(O)=O)c1ccccc1)C
InChI:   InChI=1/C17H17N3O5S/c1-26(24,25)20(14-8-3-2-4-9-14)12-16(21)19-18-11-13-7-5-6-10-15(13)17(22)23/h2-11H,12H2,1H3,(H,19,21)(H,22,23)/b18-11+

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)=101.889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.405 g/mol  logS: -3.44755  SlogP: 1.3011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837863  Sterimol/B1: 2.14019  Sterimol/B2: 2.99531  Sterimol/B3: 5.68467
  Sterimol/B4: 7.86818  Sterimol/L: 16.0509 
 
 Surface and Volume Properties
  Accessible surface: 619.324  Positive charged surface: 347.753  Negative charged surface: 271.57  Volume: 329.875
  Hydrophobic surface: 409.807  Hydrophilic surface: 209.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01112709
CHEMSTAR-ZINC04502907