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


PUBCHEM-ZINC04058104

 MMsINC code: MMs03088785
Type: Neutral
Formula: C20H25N3O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)NCCc1ncccc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H25N3O5S/c1-14(2)19(20(24)22-10-8-15-5-3-4-9-21-15)23-29(25,26)16-6-7-17-18(13-16)28-12-11-27-17/h3-7,9,13-14,19,23H,8,10-12H2,1-2H3,(H,22,24)/t19-/m1/s1

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)=67.8678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.502 g/mol  logS: -3.09993  SlogP: 1.51457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0873511  Sterimol/B1: 2.11154  Sterimol/B2: 3.08171  Sterimol/B3: 5.96253
  Sterimol/B4: 8.9507  Sterimol/L: 19.1654 
 
 Surface and Volume Properties
  Accessible surface: 683.632  Positive charged surface: 453.086  Negative charged surface: 230.546  Volume: 384.125
  Hydrophobic surface: 525.569  Hydrophilic surface: 158.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.