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


ENAMINE-ZINC03459489

 MMsINC code: MMs01456296
Type: Neutral
Formula: C21H23N3O6S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)C1CC(=O)N(C1)c1cc2OCCOc2cc1
InChI:   InChI=1/C21H23N3O6S2/c25-19-12-15(14-24(19)16-3-4-17-18(13-16)30-10-9-29-17)21(26)22-5-7-23(8-6-22)32(27,28)20-2-1-11-31-20/h1-4,11,13,15H,5-10,12,14H2/t15-/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)=104.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.562 g/mol  logS: -3.40615  SlogP: 1.4053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0531696  Sterimol/B1: 3.19536  Sterimol/B2: 3.56038  Sterimol/B3: 4.57498
  Sterimol/B4: 5.57532  Sterimol/L: 22.1246 
 
 Surface and Volume Properties
  Accessible surface: 701.554  Positive charged surface: 436.634  Negative charged surface: 264.919  Volume: 407.375
  Hydrophobic surface: 568.399  Hydrophilic surface: 133.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.