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


IFLAB-ZINC05299459

 MMsINC code: MMs02089827
Type: Neutral
Formula: C17H17N3OS
SMILES:   s1c2ncnc(NC(=O)c3ccc(cc3)C(C)(C)C)c2cc1
InChI:   InChI=1/C17H17N3OS/c1-17(2,3)12-6-4-11(5-7-12)15(21)20-14-13-8-9-22-16(13)19-10-18-14/h4-10H,1-3H3,(H,18,19,20,21)

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)=79.6802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.409 g/mol  logS: -6.8535  SlogP: 4.2411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296588  Sterimol/B1: 2.37512  Sterimol/B2: 4.4359  Sterimol/B3: 4.87412
  Sterimol/B4: 5.3711  Sterimol/L: 16.659 
 
 Surface and Volume Properties
  Accessible surface: 541.287  Positive charged surface: 299.562  Negative charged surface: 236.189  Volume: 297.875
  Hydrophobic surface: 383.293  Hydrophilic surface: 157.994
 
 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.