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


ENAMINE-ZINC05211736

 MMsINC code: MMs01597950
Type: Neutral
Formula: C19H15N3O4S
SMILES:   s1c2c(nc1COC(=O)C1=NN(CCO)C(=O)c3c1cccc3)cccc2
InChI:   InChI=1/C19H15N3O4S/c23-10-9-22-18(24)13-6-2-1-5-12(13)17(21-22)19(25)26-11-16-20-14-7-3-4-8-15(14)27-16/h1-8,23H,9-11H2

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)=112.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.412 g/mol  logS: -4.57592  SlogP: 2.4583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491397  Sterimol/B1: 2.50144  Sterimol/B2: 3.55038  Sterimol/B3: 4.23987
  Sterimol/B4: 8.85615  Sterimol/L: 18.0931 
 
 Surface and Volume Properties
  Accessible surface: 637.675  Positive charged surface: 378.426  Negative charged surface: 259.248  Volume: 333.625
  Hydrophobic surface: 489.135  Hydrophilic surface: 148.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.