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


PUBCHEM-ZINC00942849

 MMsINC code: MMs02743963
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=O)COc2ccc(cc2C(C)(C)C)C)cc1
InChI:   InChI=1/C23H26N4O4S/c1-16-6-11-20(19(14-16)23(2,3)4)31-15-21(28)26-17-7-9-18(10-8-17)32(29,30)27-22-24-12-5-13-25-22/h5-14H,15H2,1-4H3,(H,26,28)(H,24,25,27)

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)=79.2327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -6.77818  SlogP: 3.90082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028318  Sterimol/B1: 2.7778  Sterimol/B2: 3.55021  Sterimol/B3: 3.99189
  Sterimol/B4: 7.696  Sterimol/L: 21.2419 
 
 Surface and Volume Properties
  Accessible surface: 741.885  Positive charged surface: 462.394  Negative charged surface: 279.491  Volume: 419.75
  Hydrophobic surface: 537.514  Hydrophilic surface: 204.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.