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


PUBCHEM-ZINC04413935

 MMsINC code: MMs03119995
Type: Neutral
Formula: C20H25N3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1ncccc1)c1ccc(OCC)cc1
InChI:   InChI=1/C20H25N3O4S/c1-2-27-18-8-10-19(11-9-18)28(25,26)23-13-5-6-16(15-23)20(24)22-14-17-7-3-4-12-21-17/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,22,24)/t16-/m1/s1

Download   format file 
Drug Similarity  |  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)=52.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.503 g/mol  logS: -2.82014  SlogP: 2.4638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0997611  Sterimol/B1: 2.1714  Sterimol/B2: 4.16963  Sterimol/B3: 4.47969
  Sterimol/B4: 9.78711  Sterimol/L: 17.0791 
 
 Surface and Volume Properties
  Accessible surface: 686.267  Positive charged surface: 453.533  Negative charged surface: 232.734  Volume: 376.875
  Hydrophobic surface: 542.958  Hydrophilic surface: 143.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.