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


IFLAB-ZINC04571100

 MMsINC code: MMs02061032
Type: Neutral
Formula: C20H27N5O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1nnc(N2CCCCC2)cc1)c1ccc(OC)cc1
InChI:   InChI=1/C20H27N5O3S/c1-28-17-5-7-18(8-6-17)29(26,27)25-15-13-24(14-16-25)20-10-9-19(21-22-20)23-11-3-2-4-12-23/h5-10H,2-4,11-16H2,1H3

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)=171.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.534 g/mol  logS: -3.25817  SlogP: 1.9864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936001  Sterimol/B1: 2.50439  Sterimol/B2: 3.88961  Sterimol/B3: 4.31923
  Sterimol/B4: 10.2756  Sterimol/L: 16.2978 
 
 Surface and Volume Properties
  Accessible surface: 674.798  Positive charged surface: 486.809  Negative charged surface: 187.988  Volume: 386.125
  Hydrophobic surface: 550.588  Hydrophilic surface: 124.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.