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


CHEMBRIDGE-ZINC01229892

 MMsINC code: MMs00692041
Type: Neutral
Formula: C22H19N3O2S
SMILES:   S=C1N2C(Cc3c([nH]c4c3cccc4)C2c2ccc(O)cc2)C(=O)N1CC=C
InChI:   InChI=1/C22H19N3O2S/c1-2-11-24-21(27)18-12-16-15-5-3-4-6-17(15)23-19(16)20(25(18)22(24)28)13-7-9-14(26)10-8-13/h2-10,18,20,23,26H,1,11-12H2/t18-,20-/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)=102.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -5.69717  SlogP: 3.59817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979248  Sterimol/B1: 3.66306  Sterimol/B2: 4.21335  Sterimol/B3: 4.35672
  Sterimol/B4: 8.46795  Sterimol/L: 16.6273 
 
 Surface and Volume Properties
  Accessible surface: 608.591  Positive charged surface: 360.746  Negative charged surface: 242.469  Volume: 360.25
  Hydrophobic surface: 421.723  Hydrophilic surface: 186.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.