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


ANALYTICONDISCOVERY-ZINC08297893

 MMsINC code: MMs00040021
Type: Neutral
Formula: C22H20N4O3S
SMILES:   s1cccc1-c1cc2c(NC(=O)C3N(CC(NC(=O)c4n(ccc4)C)C3)C2=O)cc1
InChI:   InChI=1/C22H20N4O3S/c1-25-8-2-4-17(25)20(27)23-14-11-18-21(28)24-16-7-6-13(19-5-3-9-30-19)10-15(16)22(29)26(18)12-14/h2-10,14,18H,11-12H2,1H3,(H,23,27)(H,24,28)/t14-,18-/m0/s1

Download   format file 
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)=101.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.493 g/mol  logS: -4.60611  SlogP: 3.078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181349  Sterimol/B1: 2.79482  Sterimol/B2: 3.24082  Sterimol/B3: 3.73587
  Sterimol/B4: 8.18126  Sterimol/L: 20.9931 
 
 Surface and Volume Properties
  Accessible surface: 669.302  Positive charged surface: 376.131  Negative charged surface: 293.171  Volume: 379.125
  Hydrophobic surface: 518.984  Hydrophilic surface: 150.318
 
 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.