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


ENAMINE-ZINC02638067

 MMsINC code: MMs01266996
Type: Ionized
Formula: C24H30N3O3S+
SMILES:   S(=O)(=O)(NC(=O)c1cc(n(CC([NH+](C)C)c2ccccc2)c1C)C)c1ccc(cc1
)C
InChI:   InChI=1/C24H29N3O3S/c1-17-11-13-21(14-12-17)31(29,30)25-24(28)22-15-18(2)27(19(22)3)16-23(26(4)5)20-9-7-6-8-10-20/h6-15,23H,16H2,1-5H3,(H,25,28)/p+1/t23-/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)=32.81 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.588 g/mol  logS: -4.65729  SlogP: 2.77976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.256  Sterimol/B1: 2.0829  Sterimol/B2: 5.29769  Sterimol/B3: 6.06027
  Sterimol/B4: 8.82033  Sterimol/L: 14.9842 
 
 Surface and Volume Properties
  Accessible surface: 711.875  Positive charged surface: 453.045  Negative charged surface: 258.83  Volume: 436
  Hydrophobic surface: 565.887  Hydrophilic surface: 145.988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01266995
ENAMINE-ZINC02638067