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


CHEMDIV-ZINC04929943

 MMsINC code: MMs00969593
Type: Neutral
Formula: C17H19N5O3S2
SMILES:   s1c2cc(ccc2nc1NC(=O)C1CCN(S(=O)(=O)c2nc[nH]c2)CC1)C
InChI:   InChI=1/C17H19N5O3S2/c1-11-2-3-13-14(8-11)26-17(20-13)21-16(23)12-4-6-22(7-5-12)27(24,25)15-9-18-10-19-15/h2-3,8-10,12H,4-7H2,1H3,(H,18,19)(H,20,21,23)

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)=66.1449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.503 g/mol  logS: -4.27998  SlogP: 2.36722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222765  Sterimol/B1: 3.27272  Sterimol/B2: 3.8779  Sterimol/B3: 4.01978
  Sterimol/B4: 4.21201  Sterimol/L: 21.3001 
 
 Surface and Volume Properties
  Accessible surface: 646.121  Positive charged surface: 401.853  Negative charged surface: 244.267  Volume: 347.5
  Hydrophobic surface: 463.303  Hydrophilic surface: 182.818
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.