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


NIH-ZINC04196005

 MMsINC code: MMs02533376
Type: Neutral
Formula: C24H33N3O4S
SMILES:   S(=O)(=O)(NCC(C)C)c1cc(C)c(OCC(=O)N2CCN(CC2)Cc2ccccc2)cc1
InChI:   InChI=1/C24H33N3O4S/c1-19(2)16-25-32(29,30)22-9-10-23(20(3)15-22)31-18-24(28)27-13-11-26(12-14-27)17-21-7-5-4-6-8-21/h4-10,15,19,25H,11-14,16-18H2,1-3H3

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)=89.1128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.611 g/mol  logS: -4.04567  SlogP: 2.91892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474114  Sterimol/B1: 2.10494  Sterimol/B2: 3.94145  Sterimol/B3: 4.58241
  Sterimol/B4: 10.7284  Sterimol/L: 20.479 
 
 Surface and Volume Properties
  Accessible surface: 791.198  Positive charged surface: 523.679  Negative charged surface: 267.519  Volume: 448
  Hydrophobic surface: 632.58  Hydrophilic surface: 158.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02533377
NIH-ZINC04196005