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


PUBCHEM-ZINC05553146

 MMsINC code: MMs03305237
Type: Neutral
Formula: C18H17N3O2S
SMILES:   S\1c2c(N(CC(O)=O)/C/1=N\N=C(\C)/c1ccc(cc1)C)cccc2
InChI:   InChI=1/C18H17N3O2S/c1-12-7-9-14(10-8-12)13(2)19-20-18-21(11-17(22)23)15-5-3-4-6-16(15)24-18/h3-10H,11H2,1-2H3,(H,22,23)/b19-13+,20-18+

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)=102.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.419 g/mol  logS: -4.9893  SlogP: 3.77192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274604  Sterimol/B1: 2.45584  Sterimol/B2: 2.52724  Sterimol/B3: 4.14432
  Sterimol/B4: 6.9682  Sterimol/L: 17.3428 
 
 Surface and Volume Properties
  Accessible surface: 572.275  Positive charged surface: 311.899  Negative charged surface: 260.376  Volume: 317.375
  Hydrophobic surface: 424.161  Hydrophilic surface: 148.114
 
 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


MMs03305238
PUBCHEM-ZINC05553146