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


NIH-ZINC06578186

 MMsINC code: MMs02542577
Type: Neutral
Formula: C23H28N4O4S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)N1CCN(CC1)C)c1cc2CCC(=O)Nc2cc1
InChI:   InChI=1/C23H28N4O4S/c1-26-11-13-27(14-12-26)23(29)21(15-17-5-3-2-4-6-17)25-32(30,31)19-8-9-20-18(16-19)7-10-22(28)24-20/h2-6,8-9,16,21,25H,7,10-15H2,1H3,(H,24,28)/t21-/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)=84.0057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.567 g/mol  logS: -3.43342  SlogP: 1.23484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198464  Sterimol/B1: 3.82318  Sterimol/B2: 4.10102  Sterimol/B3: 6.14267
  Sterimol/B4: 6.88897  Sterimol/L: 15.9013 
 
 Surface and Volume Properties
  Accessible surface: 648.288  Positive charged surface: 434.57  Negative charged surface: 213.718  Volume: 420.875
  Hydrophobic surface: 483.798  Hydrophilic surface: 164.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:  
   

Ions/Tautomers related molecules


MMs02542578
NIH-ZINC06578186