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


PUBCHEM-ZINC01988480

 MMsINC code: MMs02838015
Type: Neutral
Formula: C23H20ClN5O6S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3nc(ccn3)C)cc2)C(=O)N(C1=O)c1cc(OC)
ccc1OC
InChI:   InChI=1/C23H20ClN5O6S/c1-13-10-11-25-23(26-13)28-36(32,33)16-7-4-14(5-8-16)27-20-19(24)21(30)29(22(20)31)17-12-15(34-2)6-9-18(17)35-3/h4-12,27H,1-3H3,(H,25,26,28)

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)=94.4133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.961 g/mol  logS: -6.59072  SlogP: 3.14762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.137836  Sterimol/B1: 1.969  Sterimol/B2: 4.15719  Sterimol/B3: 5.46294
  Sterimol/B4: 10.9892  Sterimol/L: 17.8765 
 
 Surface and Volume Properties
  Accessible surface: 785.791  Positive charged surface: 459.368  Negative charged surface: 326.423  Volume: 441.125
  Hydrophobic surface: 585.315  Hydrophilic surface: 200.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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.