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


IFLAB-ZINC04941581

 MMsINC code: MMs02068749
Type: Neutral
Formula: C17H20N4O2S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NC(CC)C)C1
InChI:   InChI=1/C17H20N4O2S/c1-3-11(2)18-16(22)17(23)19-15-13-9-24-10-14(13)20-21(15)12-7-5-4-6-8-12/h4-8,11H,3,9-10H2,1-2H3,(H,18,22)(H,19,23)/t11-/m1/s1

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)=119.295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.439 g/mol  logS: -4.32166  SlogP: 3.0051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654998  Sterimol/B1: 2.36391  Sterimol/B2: 4.91288  Sterimol/B3: 6.3369
  Sterimol/B4: 6.68855  Sterimol/L: 14.9902 
 
 Surface and Volume Properties
  Accessible surface: 603.331  Positive charged surface: 361.784  Negative charged surface: 241.547  Volume: 323.25
  Hydrophobic surface: 420.601  Hydrophilic surface: 182.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.