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


PUBCHEM-ZINC06198600

 MMsINC code: MMs03606542
Type: Tautomer
Formula: C23H27N3O5S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C/1\C(N(CCN(C)C)C(=O)C\1=O)
c1ccccc1
InChI:   InChI=1/C23H27N3O5S/c1-24(2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(13-11-17)32(30,31)25(3)4/h5-13,20,27H,14-15H2,1-4H3/b21-19+/t20-/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)=95.6911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.551 g/mol  logS: -3.67405  SlogP: 2.0157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0724206  Sterimol/B1: 3.88539  Sterimol/B2: 4.24898  Sterimol/B3: 4.82766
  Sterimol/B4: 6.99311  Sterimol/L: 19.9447 
 
 Surface and Volume Properties
  Accessible surface: 732.071  Positive charged surface: 507.96  Negative charged surface: 224.111  Volume: 425
  Hydrophobic surface: 578.206  Hydrophilic surface: 153.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs03606541
PUBCHEM-ZINC06198600