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


PUBCHEM-ZINC06015114

 MMsINC code: MMs03489530
Type: Ionized
Formula: C24H37N4O4S+
SMILES:   S=C(N(CC1=Cc2cc(OC)c(OC)cc2NC1=O)CCC[NH+]1CCOCC1)NCC(C)C
InChI:   InChI=1/C24H36N4O4S/c1-17(2)15-25-24(33)28(7-5-6-27-8-10-32-11-9-27)16-19-12-18-13-21(30-3)22(31-4)14-20(18)26-23(19)29/h12-14,17H,5-11,15-16H2,1-4H3,(H,25,33)(H,26,29)/p+1

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)=80.2211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.65 g/mol  logS: -4.78442  SlogP: 1.177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125443  Sterimol/B1: 2.5494  Sterimol/B2: 4.48877  Sterimol/B3: 6.12933
  Sterimol/B4: 10.6973  Sterimol/L: 17.4711 
 
 Surface and Volume Properties
  Accessible surface: 796.858  Positive charged surface: 624.546  Negative charged surface: 172.313  Volume: 473.375
  Hydrophobic surface: 602.77  Hydrophilic surface: 194.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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: 0
  search links for this molecule:  
   
Parent related molecule:


MMs03489529
PUBCHEM-ZINC06015114