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


IBS-ZINC00286270

 MMsINC code: MMs01734374
Type: Neutral
Formula: C15H15N3O4S
SMILES:   s1ccnc1NC(=O)c1ccc(NC(=O)CCCC(O)=O)cc1
InChI:   InChI=1/C15H15N3O4S/c19-12(2-1-3-13(20)21)17-11-6-4-10(5-7-11)14(22)18-15-16-8-9-23-15/h4-9H,1-3H2,(H,17,19)(H,20,21)(H,16,18,22)

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)=58.6892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.368 g/mol  logS: -2.98978  SlogP: 2.5888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133972  Sterimol/B1: 2.17647  Sterimol/B2: 2.87245  Sterimol/B3: 3.43696
  Sterimol/B4: 5.12918  Sterimol/L: 21.1087 
 
 Surface and Volume Properties
  Accessible surface: 579.431  Positive charged surface: 346.574  Negative charged surface: 232.857  Volume: 293
  Hydrophobic surface: 369.598  Hydrophilic surface: 209.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01734375
IBS-ZINC00286270