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


PUBCHEM-ZINC00604469

 MMsINC code: MMs02711569
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)Cc1cc2OCOc2cc1)c1c2c(ccc1)cncc2
InChI:   InChI=1/C21H21N3O4S/c25-29(26,21-3-1-2-17-13-22-7-6-18(17)21)24-10-8-23(9-11-24)14-16-4-5-19-20(12-16)28-15-27-19/h1-7,12-13H,8-11,14-15H2

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)=112.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -3.68791  SlogP: 2.7364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0645302  Sterimol/B1: 2.59426  Sterimol/B2: 3.89741  Sterimol/B3: 4.23574
  Sterimol/B4: 6.63237  Sterimol/L: 19.3951 
 
 Surface and Volume Properties
  Accessible surface: 628.099  Positive charged surface: 425.114  Negative charged surface: 192.507  Volume: 366.625
  Hydrophobic surface: 497.654  Hydrophilic surface: 130.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02711570
PUBCHEM-ZINC00604469