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


NCID-ZINC05955907

 MMsINC code: MMs02513269
Type: Neutral
Formula: C18H12N2O2S
SMILES:   S1CC#CC(OC(=O)c2nc3c(nc2)cccc3)\C=C/C#CC1
InChI:   InChI=1/C18H12N2O2S/c21-18(17-13-19-15-9-3-4-10-16(15)20-17)22-14-7-2-1-5-11-23-12-6-8-14/h2-4,7,9-10,13-14H,11-12H2/b7-2-/t14-/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)=95.9466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.372 g/mol  logS: -4.72175  SlogP: 2.46502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16218  Sterimol/B1: 4.13268  Sterimol/B2: 4.35394  Sterimol/B3: 4.98055
  Sterimol/B4: 5.51379  Sterimol/L: 14.9935 
 
 Surface and Volume Properties
  Accessible surface: 553.434  Positive charged surface: 309.774  Negative charged surface: 243.66  Volume: 298.625
  Hydrophobic surface: 365.055  Hydrophilic surface: 188.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.