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


ASINEX-ZINC00911903

 MMsINC code: MMs00216707
Type: Neutral
Formula: C18H14N4O3S
SMILES:   s1c2cc(ccc2nc1NC(=O)C)-c1oc2c(n1)cc(NC(=O)C)cc2
InChI:   InChI=1/C18H14N4O3S/c1-9(23)19-12-4-6-15-14(8-12)21-17(25-15)11-3-5-13-16(7-11)26-18(22-13)20-10(2)24/h3-8H,1-2H3,(H,19,23)(H,20,22,24)

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)=69.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.401 g/mol  logS: -6.4063  SlogP: 4.0213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00396697  Sterimol/B1: 2.48078  Sterimol/B2: 2.51043  Sterimol/B3: 2.53869
  Sterimol/B4: 6.49717  Sterimol/L: 21.5537 
 
 Surface and Volume Properties
  Accessible surface: 622.012  Positive charged surface: 350.313  Negative charged surface: 271.699  Volume: 322.25
  Hydrophobic surface: 448.79  Hydrophilic surface: 173.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.