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


IBS-ZINC04086684

 MMsINC code: MMs01879794
Type: Neutral
Formula: C24H20N2O3S
SMILES:   s1cccc1C1c2c([nH]c3c2cccc3)C2N(C1)C(=O)c1c2ccc(OC)c1OC
InChI:   InChI=1/C24H20N2O3S/c1-28-17-10-9-14-20(23(17)29-2)24(27)26-12-15(18-8-5-11-30-18)19-13-6-3-4-7-16(13)25-21(19)22(14)26/h3-11,15,22,25H,12H2,1-2H3/t15-,22-/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)=119.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.501 g/mol  logS: -5.4919  SlogP: 5.0328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0899579  Sterimol/B1: 3.65497  Sterimol/B2: 4.21511  Sterimol/B3: 4.99147
  Sterimol/B4: 6.32186  Sterimol/L: 17.1765 
 
 Surface and Volume Properties
  Accessible surface: 643.29  Positive charged surface: 414.417  Negative charged surface: 226.362  Volume: 384.125
  Hydrophobic surface: 582.655  Hydrophilic surface: 60.635
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.