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


IFLAB-ZINC02695015

 MMsINC code: MMs01994890
Type: Neutral
Formula: C23H22N4O5S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)CCCN1C(=O)c2c(cccc2)C1=
O
InChI:   InChI=1/C23H22N4O5S2/c28-20(8-5-13-27-21(29)16-6-1-2-7-17(16)22(27)30)25-23-24-18-10-9-15(14-19(18)33-23)34(31,32)26-11-3-4-12-26/h1-2,6-7,9-10,14H,3-5,8,11-13H2,(H,24,25,28)

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)=49.0759 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.584 g/mol  logS: -5.76764  SlogP: 3.0957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410794  Sterimol/B1: 2.85303  Sterimol/B2: 3.58437  Sterimol/B3: 5.25024
  Sterimol/B4: 7.38896  Sterimol/L: 22.8691 
 
 Surface and Volume Properties
  Accessible surface: 772.992  Positive charged surface: 447.464  Negative charged surface: 325.528  Volume: 429.75
  Hydrophobic surface: 567.048  Hydrophilic surface: 205.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.