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


CHEMDIV-ZINC03647284

 MMsINC code: MMs00913602
Type: Neutral
Formula: C17H17N3O2S
SMILES:   S(Cc1ccccc1)c1nc(nn1C(=O)CCC)-c1occc1
InChI:   InChI=1/C17H17N3O2S/c1-2-7-15(21)20-17(23-12-13-8-4-3-5-9-13)18-16(19-20)14-10-6-11-22-14/h3-6,8-11H,2,7,12H2,1H3

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)=65.9379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.408 g/mol  logS: -6.6332  SlogP: 4.5371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506798  Sterimol/B1: 2.56819  Sterimol/B2: 3.61705  Sterimol/B3: 3.6182
  Sterimol/B4: 11.8314  Sterimol/L: 15.8473 
 
 Surface and Volume Properties
  Accessible surface: 611.067  Positive charged surface: 354.809  Negative charged surface: 256.258  Volume: 311.375
  Hydrophobic surface: 487.444  Hydrophilic surface: 123.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.