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


PUBCHEM-ZINC04647267

 MMsINC code: MMs03145338
Type: Neutral
Formula: C20H19N5O4S2
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)NC(C)c2cc3OCOc3cc2)cc1
InChI:   InChI=1/C20H19N5O4S2/c1-13(14-3-8-17-18(11-14)29-12-28-17)23-20(30)24-15-4-6-16(7-5-15)31(26,27)25-19-21-9-2-10-22-19/h2-11,13H,12H2,1H3,(H,21,22,25)(H2,23,24,30)/t13-/m0/s1

Download   format file 
Drug Similarity  |  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)=74.3288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.535 g/mol  logS: -5.86148  SlogP: 3.1492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557461  Sterimol/B1: 2.31688  Sterimol/B2: 3.22715  Sterimol/B3: 5.98516
  Sterimol/B4: 7.023  Sterimol/L: 21.0205 
 
 Surface and Volume Properties
  Accessible surface: 696.611  Positive charged surface: 418.967  Negative charged surface: 277.644  Volume: 389.375
  Hydrophobic surface: 433.308  Hydrophilic surface: 263.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.