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


CHEMDIV-ZINC00386090

 MMsINC code: MMs00849877
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S(CC(=O)N1CCCCC1)c1oc(nn1)-c1ccccc1C
InChI:   InChI=1/C16H19N3O2S/c1-12-7-3-4-8-13(12)15-17-18-16(21-15)22-11-14(20)19-9-5-2-6-10-19/h3-4,7-8H,2,5-6,9-11H2,1H3

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)=61.6615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -6.2697  SlogP: 3.14962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167576  Sterimol/B1: 2.29269  Sterimol/B2: 2.84743  Sterimol/B3: 3.26958
  Sterimol/B4: 6.45696  Sterimol/L: 18.7535 
 
 Surface and Volume Properties
  Accessible surface: 567.798  Positive charged surface: 355.131  Negative charged surface: 212.667  Volume: 297.625
  Hydrophobic surface: 444.399  Hydrophilic surface: 123.399
 
 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.