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


PUBCHEM-ZINC00120835

 MMsINC code: MMs02633845
Type: Tautomer
Formula: C18H19N3O2S
SMILES:   S(=O)(=O)(C1C(C)=C(N(Cc2ccccc2)C1=N)C)c1ncccc1
InChI:   InChI=1/C18H19N3O2S/c1-13-14(2)21(12-15-8-4-3-5-9-15)18(19)17(13)24(22,23)16-10-6-7-11-20-16/h3-11,17,19H,12H2,1-2H3/b19-18+/t17-/m0/s1

Download   format file 
Drug Similarity  |  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)=101.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -3.35845  SlogP: 3.27727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132655  Sterimol/B1: 2.07432  Sterimol/B2: 3.05426  Sterimol/B3: 4.76327
  Sterimol/B4: 9.61273  Sterimol/L: 13.964 
 
 Surface and Volume Properties
  Accessible surface: 540.865  Positive charged surface: 319.221  Negative charged surface: 221.644  Volume: 319.125
  Hydrophobic surface: 445.138  Hydrophilic surface: 95.727
 
 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:  
   
Parent related molecule:


MMs02633842
PUBCHEM-ZINC00120835