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


IFLAB-ZINC01748768

 MMsINC code: MMs01985400
Type: Neutral
Formula: C20H21N5O5S2
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)
cc1
InChI:   InChI=1/C20H21N5O5S2/c1-14-12-13-21-20(22-14)24-31(27,28)17-10-6-16(7-11-17)23-19(26)15-4-8-18(9-5-15)32(29,30)25(2)3/h4-13H,1-3H3,(H,23,26)(H,21,22,24)

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)=34.6762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.55 g/mol  logS: -4.74826  SlogP: 2.08842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441102  Sterimol/B1: 2.46806  Sterimol/B2: 2.49673  Sterimol/B3: 5.70074
  Sterimol/B4: 8.33962  Sterimol/L: 21.179 
 
 Surface and Volume Properties
  Accessible surface: 724.63  Positive charged surface: 431.737  Negative charged surface: 292.893  Volume: 406.625
  Hydrophobic surface: 522.34  Hydrophilic surface: 202.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.