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


ENAMINE-ZINC03569905

 MMsINC code: MMs01513318
Type: Neutral
Formula: C22H21N3O7S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1OC)c1cc(ccc1)C(=O)NCc1ccccc
1OC
InChI:   InChI=1/C22H21N3O7S/c1-31-20-9-4-3-6-16(20)14-23-22(26)15-7-5-8-18(12-15)33(29,30)24-19-13-17(25(27)28)10-11-21(19)32-2/h3-13,24H,14H2,1-2H3,(H,23,26)

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)=107.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.49 g/mol  logS: -5.85174  SlogP: 3.6092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139465  Sterimol/B1: 3.98828  Sterimol/B2: 4.76643  Sterimol/B3: 6.09823
  Sterimol/B4: 6.80419  Sterimol/L: 17.0072 
 
 Surface and Volume Properties
  Accessible surface: 722.53  Positive charged surface: 413.842  Negative charged surface: 308.688  Volume: 405.5
  Hydrophobic surface: 527.14  Hydrophilic surface: 195.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.