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


AURORAFEINCHEMIE-ZINC04025826

 MMsINC code: MMs00461434
Type: Neutral
Formula: C22H21N3O2S
SMILES:   S=C1N2C(Cc3c([nH]c4c3cccc4)C2c2ccc(OC)cc2)C(=O)N1CC
InChI:   InChI=1/C22H21N3O2S/c1-3-24-21(26)18-12-16-15-6-4-5-7-17(15)23-19(16)20(25(18)22(24)28)13-8-10-14(27-2)11-9-13/h4-11,18,20,23H,3,12H2,1-2H3/t18-,20-/m0/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)=107.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.495 g/mol  logS: -5.94048  SlogP: 3.73507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130647  Sterimol/B1: 2.37657  Sterimol/B2: 2.45808  Sterimol/B3: 5.35605
  Sterimol/B4: 10.2268  Sterimol/L: 15.3964 
 
 Surface and Volume Properties
  Accessible surface: 611.797  Positive charged surface: 397.419  Negative charged surface: 208.13  Volume: 365.5
  Hydrophobic surface: 489.163  Hydrophilic surface: 122.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.