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


CHEMDIV-ZINC04934922

 MMsINC code: MMs00970547
Type: Neutral
Formula: C18H16N4O2S
SMILES:   s1cccc1C1n2ncnc2NC(C)=C1C(OCc1ccccc1)=O
InChI:   InChI=1/C18H16N4O2S/c1-12-15(17(23)24-10-13-6-3-2-4-7-13)16(14-8-5-9-25-14)22-18(21-12)19-11-20-22/h2-9,11,16H,10H2,1H3,(H,19,20,21)/t16-/m0/s1

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)=64.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -4.76339  SlogP: 3.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11379  Sterimol/B1: 2.38686  Sterimol/B2: 3.44639  Sterimol/B3: 4.58467
  Sterimol/B4: 9.10723  Sterimol/L: 16.0858 
 
 Surface and Volume Properties
  Accessible surface: 574.073  Positive charged surface: 330.235  Negative charged surface: 243.838  Volume: 322.125
  Hydrophobic surface: 435.861  Hydrophilic surface: 138.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:  
   

Ions/Tautomers related molecules: no related molecules available.