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


IFLAB-ZINC04305543

 MMsINC code: MMs02038481
Type: Neutral
Formula: C22H21N3O3S
SMILES:   s1cccc1C(N1CCc2c1cccc2)CNC(=O)c1cc([N+](=O)[O-])c(cc1)C
InChI:   InChI=1/C22H21N3O3S/c1-15-8-9-17(13-19(15)25(27)28)22(26)23-14-20(21-7-4-12-29-21)24-11-10-16-5-2-3-6-18(16)24/h2-9,12-13,20H,10-11,14H2,1H3,(H,23,26)/t20-/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)=168.778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -5.9619  SlogP: 4.59399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121797  Sterimol/B1: 2.37951  Sterimol/B2: 5.84121  Sterimol/B3: 5.98002
  Sterimol/B4: 7.078  Sterimol/L: 16.1694 
 
 Surface and Volume Properties
  Accessible surface: 649.7  Positive charged surface: 337.277  Negative charged surface: 312.423  Volume: 376.25
  Hydrophobic surface: 540.6  Hydrophilic surface: 109.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.