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


PUBCHEM-ZINC02840695

 MMsINC code: MMs02935111
Type: Neutral
Formula: C27H21N5O4S2
SMILES:   S(CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1oc(c(n1)-c1ccccc1)-c
1ccccc1
InChI:   InChI=1/C27H21N5O4S2/c33-23(30-21-12-14-22(15-13-21)38(34,35)32-26-28-16-7-17-29-26)18-37-27-31-24(19-8-3-1-4-9-19)25(36-27)20-10-5-2-6-11-20/h1-17H,18H2,(H,30,33)(H,28,29,32)

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)=70.1715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 543.628 g/mol  logS: -9.77578  SlogP: 5.3302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212009  Sterimol/B1: 2.45021  Sterimol/B2: 3.11341  Sterimol/B3: 3.79431
  Sterimol/B4: 9.14837  Sterimol/L: 23.6727 
 
 Surface and Volume Properties
  Accessible surface: 830.847  Positive charged surface: 473.109  Negative charged surface: 357.737  Volume: 476.375
  Hydrophobic surface: 607.845  Hydrophilic surface: 223.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.