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


PUBCHEM-ZINC04603909

 MMsINC code: MMs03140742
Type: Neutral
Formula: C15H17N3O2S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)CC(C)C)ccc1
InChI:   InChI=1/C15H17N3O2S/c1-10(2)8-13(19)17-12-5-3-4-11(9-12)14(20)18-15-16-6-7-21-15/h3-7,9-10H,8H2,1-2H3,(H,17,19)(H,16,18,20)

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)=67.0247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.2679  SlogP: 3.38  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153368  Sterimol/B1: 2.54772  Sterimol/B2: 3.09135  Sterimol/B3: 3.22972
  Sterimol/B4: 8.23417  Sterimol/L: 17.2826 
 
 Surface and Volume Properties
  Accessible surface: 550.654  Positive charged surface: 338.586  Negative charged surface: 212.067  Volume: 283.125
  Hydrophobic surface: 405.819  Hydrophilic surface: 144.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.