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


ENAMINE-ZINC03293774

 MMsINC code: MMs01354769
Type: Neutral
Formula: C24H31N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)CCC(=O)NC1CCCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C24H31N3O4S/c28-23(25-21-8-2-1-3-9-21)12-13-24(29)26-14-16-27(17-15-26)32(30,31)22-11-10-19-6-4-5-7-20(19)18-22/h4-7,10-11,18,21H,1-3,8-9,12-17H2,(H,25,28)

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)=63.3053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.595 g/mol  logS: -4.79929  SlogP: 2.9018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376284  Sterimol/B1: 2.79399  Sterimol/B2: 2.92161  Sterimol/B3: 5.19245
  Sterimol/B4: 9.16496  Sterimol/L: 21.4448 
 
 Surface and Volume Properties
  Accessible surface: 761.746  Positive charged surface: 503.083  Negative charged surface: 247.591  Volume: 432.375
  Hydrophobic surface: 638.633  Hydrophilic surface: 123.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.