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


CHEMDIV-ZINC06768321

 MMsINC code: MMs01017792
Type: Neutral
Formula: C17H23N5O3S
SMILES:   s1c(nnc1NC(=O)Nc1ccccc1C(OCC)=O)N(CCCC)C
InChI:   InChI=1/C17H23N5O3S/c1-4-6-11-22(3)17-21-20-16(26-17)19-15(24)18-13-10-8-7-9-12(13)14(23)25-5-2/h7-10H,4-6,11H2,1-3H3,(H2,18,19,20,24)

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)=50.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.469 g/mol  logS: -5.47255  SlogP: 3.5951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550361  Sterimol/B1: 2.0537  Sterimol/B2: 4.86052  Sterimol/B3: 5.74135
  Sterimol/B4: 6.44424  Sterimol/L: 20.1445 
 
 Surface and Volume Properties
  Accessible surface: 687.741  Positive charged surface: 469.626  Negative charged surface: 218.115  Volume: 354.125
  Hydrophobic surface: 500.249  Hydrophilic surface: 187.492
 
 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.