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


NIH-ZINC06498994

 MMsINC code: MMs02538000
Type: Neutral
Formula: C24H31N3O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(C(=O)NCc1ccc(OC)cc1)C)c1ccc(cc1)
C
InChI:   InChI=1/C24H31N3O5S/c1-17-4-10-22(11-5-17)33(30,31)27-14-12-20(13-15-27)24(29)26-18(2)23(28)25-16-19-6-8-21(32-3)9-7-19/h4-11,18,20H,12-16H2,1-3H3,(H,25,28)(H,26,29)/t18-/m0/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)=68.6278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.594 g/mol  logS: -4.57185  SlogP: 2.49182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521402  Sterimol/B1: 2.06938  Sterimol/B2: 3.38472  Sterimol/B3: 4.50014
  Sterimol/B4: 9.82912  Sterimol/L: 21.3736 
 
 Surface and Volume Properties
  Accessible surface: 788.733  Positive charged surface: 515.113  Negative charged surface: 273.62  Volume: 446.625
  Hydrophobic surface: 626.188  Hydrophilic surface: 162.545
 
 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: no related molecules available.