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


CHEMSTAR-ZINC04579318

 MMsINC code: MMs01120043
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S(=O)(=O)(NCC(=O)N\N=C(\C)/c1cc(N)ccc1)c1ccccc1
InChI:   InChI=1/C16H18N4O3S/c1-12(13-6-5-7-14(17)10-13)19-20-16(21)11-18-24(22,23)15-8-3-2-4-9-15/h2-10,18H,11,17H2,1H3,(H,20,21)/b19-12+

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)=80.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -3.42961  SlogP: 1.0875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393072  Sterimol/B1: 2.12125  Sterimol/B2: 4.05546  Sterimol/B3: 4.33571
  Sterimol/B4: 6.9623  Sterimol/L: 18.1017 
 
 Surface and Volume Properties
  Accessible surface: 603.113  Positive charged surface: 331.874  Negative charged surface: 271.238  Volume: 313.125
  Hydrophobic surface: 397.541  Hydrophilic surface: 205.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.