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


PUBCHEM-ZINC06911571

 MMsINC code: MMs03901253
Type: Neutral
Formula: C19H18N4O3S
SMILES:   s1cc(nc1NC(=O)C(N1C(=O)C2C(CC=CC2)C1=O)C)-c1ncccc1
InChI:   InChI=1/C19H18N4O3S/c1-11(23-17(25)12-6-2-3-7-13(12)18(23)26)16(24)22-19-21-15(10-27-19)14-8-4-5-9-20-14/h2-5,8-13H,6-7H2,1H3,(H,21,22,24)/t11-,12-,13-/m0/s1

Download   format file 
Drug Similarity  |  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)=59.1643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.444 g/mol  logS: -3.02558  SlogP: 2.4833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388827  Sterimol/B1: 2.22028  Sterimol/B2: 2.68467  Sterimol/B3: 5.01003
  Sterimol/B4: 6.88049  Sterimol/L: 20.0459 
 
 Surface and Volume Properties
  Accessible surface: 622.887  Positive charged surface: 374.123  Negative charged surface: 248.764  Volume: 342.5
  Hydrophobic surface: 449.158  Hydrophilic surface: 173.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.