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


CHEMDIV-ZINC04093867

 MMsINC code: MMs00925576
Type: Neutral
Formula: C18H14N4O2S
SMILES:   S(C1CC(=O)N(C1=O)c1ccc(cc1)-c1ccccc1)c1[nH]ncn1
InChI:   InChI=1/C18H14N4O2S/c23-16-10-15(25-18-19-11-20-21-18)17(24)22(16)14-8-6-13(7-9-14)12-4-2-1-3-5-12/h1-9,11,15H,10H2,(H,19,20,21)/t15-/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)=93.2604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.402 g/mol  logS: -6.34141  SlogP: 2.8959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606548  Sterimol/B1: 3.42946  Sterimol/B2: 3.96444  Sterimol/B3: 4.02689
  Sterimol/B4: 6.01327  Sterimol/L: 17.1766 
 
 Surface and Volume Properties
  Accessible surface: 583.269  Positive charged surface: 307.127  Negative charged surface: 265.071  Volume: 315.5
  Hydrophobic surface: 376.448  Hydrophilic surface: 206.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.