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


CHEMDIV-ZINC00426911

 MMsINC code: MMs00851936
Type: Neutral
Formula: C17H17N3O3S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NCC1OCCC1
InChI:   InChI=1/C17H17N3O3S/c1-10-4-2-6-20-14(10)19-16-12(17(20)22)8-13(24-16)15(21)18-9-11-5-3-7-23-11/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,18,21)/t11-/m0/s1

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)=56.2126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.407 g/mol  logS: -3.98872  SlogP: 2.6163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135656  Sterimol/B1: 1.969  Sterimol/B2: 2.78623  Sterimol/B3: 3.46286
  Sterimol/B4: 7.44844  Sterimol/L: 18.6742 
 
 Surface and Volume Properties
  Accessible surface: 588.15  Positive charged surface: 353.768  Negative charged surface: 234.382  Volume: 308.375
  Hydrophobic surface: 480.907  Hydrophilic surface: 107.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.