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


CHEMDIV-ZINC06900230

 MMsINC code: MMs01058628
Type: Neutral
Formula: C15H17N3O3S
SMILES:   S(Cc1cc(OC)ccc1)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C15H17N3O3S/c1-3-21-14(19)12-8-17-15(18-13(12)16)22-9-10-5-4-6-11(7-10)20-2/h4-8H,3,9H2,1-2H3,(H2,16,17,18)

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)=40.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.385 g/mol  logS: -4.47024  SlogP: 2.8028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436098  Sterimol/B1: 1.99184  Sterimol/B2: 3.83361  Sterimol/B3: 4.38146
  Sterimol/B4: 7.69881  Sterimol/L: 19.0519 
 
 Surface and Volume Properties
  Accessible surface: 585.162  Positive charged surface: 414.729  Negative charged surface: 170.433  Volume: 297.375
  Hydrophobic surface: 392.334  Hydrophilic surface: 192.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.