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


CHEMDIV-ZINC04904019

 MMsINC code: MMs00962682
Type: Neutral
Formula: C18H20N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)Nc3ncccc3)ccc2nc1C
InChI:   InChI=1/C18H20N4O3S2/c1-11(2)17(18(23)21-16-6-4-5-9-19-16)22-27(24,25)13-7-8-14-15(10-13)26-12(3)20-14/h4-11,17,22H,1-3H3,(H,19,21,23)/t17-/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)=54.4542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.515 g/mol  logS: -3.68056  SlogP: 2.94132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108953  Sterimol/B1: 2.41044  Sterimol/B2: 3.76711  Sterimol/B3: 5.23913
  Sterimol/B4: 7.54108  Sterimol/L: 18.0587 
 
 Surface and Volume Properties
  Accessible surface: 633.25  Positive charged surface: 352.088  Negative charged surface: 281.162  Volume: 355.25
  Hydrophobic surface: 473.163  Hydrophilic surface: 160.087
 
 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.