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


IFLAB-ZINC04942269

 MMsINC code: MMs02069402
Type: Neutral
Formula: C17H20N4O4S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NC(CC)C)C1
InChI:   InChI=1/C17H20N4O4S/c1-3-11(2)18-16(22)17(23)19-15-13-9-26(24,25)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-/m0/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)=126.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.437 g/mol  logS: -3.44095  SlogP: 1.6867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106879  Sterimol/B1: 2.1624  Sterimol/B2: 6.00517  Sterimol/B3: 6.21954
  Sterimol/B4: 7.84023  Sterimol/L: 14.3673 
 
 Surface and Volume Properties
  Accessible surface: 620.699  Positive charged surface: 358.282  Negative charged surface: 262.417  Volume: 332.5
  Hydrophobic surface: 429.587  Hydrophilic surface: 191.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.