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


CHEMDIV-ZINC00887599

 MMsINC code: MMs00859088
Type: Neutral
Formula: C17H20N4O3S
SMILES:   S(CC(=O)Nc1cc(C)c(cc1)C)c1nc(N)c(cn1)C(OCC)=O
InChI:   InChI=1/C17H20N4O3S/c1-4-24-16(23)13-8-19-17(21-15(13)18)25-9-14(22)20-12-6-5-10(2)11(3)7-12/h5-8H,4,9H2,1-3H3,(H,20,22)(H2,18,19,21)

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)=62.5133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.438 g/mol  logS: -5.59623  SlogP: 2.58314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116668  Sterimol/B1: 1.98591  Sterimol/B2: 2.49818  Sterimol/B3: 3.40803
  Sterimol/B4: 8.07921  Sterimol/L: 20.7769 
 
 Surface and Volume Properties
  Accessible surface: 654.122  Positive charged surface: 436.361  Negative charged surface: 217.761  Volume: 332.25
  Hydrophobic surface: 426.713  Hydrophilic surface: 227.409
 
 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.