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


ENAMINE-ZINC03243112

 MMsINC code: MMs01326038
Type: Neutral
Formula: C15H9N3O2S
SMILES:   s1c2c(nc1N1NC(=O)c3c(cccc3)C1=O)cccc2
InChI:   InChI=1/C15H9N3O2S/c19-13-9-5-1-2-6-10(9)14(20)18(17-13)15-16-11-7-3-4-8-12(11)21-15/h1-8H,(H,17,19)

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)=76.7105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.322 g/mol  logS: -4.94262  SlogP: 2.6015  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.54358e-07  Sterimol/B1: 2.17944  Sterimol/B2: 2.19056  Sterimol/B3: 4.107
  Sterimol/B4: 4.77238  Sterimol/L: 16.1279 
 
 Surface and Volume Properties
  Accessible surface: 482.731  Positive charged surface: 246.073  Negative charged surface: 236.658  Volume: 253.625
  Hydrophobic surface: 360.984  Hydrophilic surface: 121.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.