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


CHEMDIV-ZINC06804181

 MMsINC code: MMs01031367
Type: Neutral
Formula: C24H33N3O2S
SMILES:   S(=O)(=O)(NC1CCCCC1N1CC(N(CC1)c1cc(ccc1)C)C)c1ccccc1
InChI:   InChI=1/C24H33N3O2S/c1-19-9-8-10-21(17-19)27-16-15-26(18-20(27)2)24-14-7-6-13-23(24)25-30(28,29)22-11-4-3-5-12-22/h3-5,8-12,17,20,23-25H,6-7,13-16,18H2,1-2H3/t20-,23-,24+/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)=144.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.613 g/mol  logS: -4.74839  SlogP: 3.79522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142263  Sterimol/B1: 2.2949  Sterimol/B2: 5.19794  Sterimol/B3: 6.08335
  Sterimol/B4: 6.2409  Sterimol/L: 16.1407 
 
 Surface and Volume Properties
  Accessible surface: 639.313  Positive charged surface: 416.618  Negative charged surface: 222.695  Volume: 423
  Hydrophobic surface: 554.506  Hydrophilic surface: 84.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01031368
CHEMDIV-ZINC06804181