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


PUBCHEM-ZINC05604647

 MMsINC code: MMs03322152
Type: Neutral
Formula: C17H17N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)N)CC(=O)N)c1cc2Cc3c(-c2cc1)cccc3
InChI:   InChI=1/C17H17N3O4S/c18-16(21)9-20(10-17(19)22)25(23,24)13-5-6-15-12(8-13)7-11-3-1-2-4-14(11)15/h1-6,8H,7,9-10H2,(H2,18,21)(H2,19,22)

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)=77.8705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.406 g/mol  logS: -4.75282  SlogP: 0.21907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783226  Sterimol/B1: 2.67935  Sterimol/B2: 4.07823  Sterimol/B3: 5.10836
  Sterimol/B4: 5.75914  Sterimol/L: 16.0573 
 
 Surface and Volume Properties
  Accessible surface: 568.026  Positive charged surface: 332.231  Negative charged surface: 225.747  Volume: 314
  Hydrophobic surface: 326.206  Hydrophilic surface: 241.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.