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


ANALYTICONDISCOVERY-ZINC05413374

 MMsINC code: MMs00036681
Type: Ionized
Formula: C28H37N4O7S+
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)C1CC[NH2+]CC1)C(=O)NC(Cc1ccc(OC)cc
1)C(OC)=O)c1ccccc1
InChI:   InChI=1/C28H36N4O7S/c1-38-22-10-8-20(9-11-22)18-24(28(35)39-2)30-26(33)25-19-31(40(36,37)23-6-4-3-5-7-23)16-17-32(25)27(34)21-12-14-29-15-13-21/h3-11,21,24-25,29H,12-19H2,1-2H3,(H,30,33)/p+1/t24-,25+/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)=97.448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 573.691 g/mol  logS: -4.02576  SlogP: -0.22943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157526  Sterimol/B1: 4.76028  Sterimol/B2: 5.37464  Sterimol/B3: 5.63109
  Sterimol/B4: 9.00467  Sterimol/L: 19.3201 
 
 Surface and Volume Properties
  Accessible surface: 809.986  Positive charged surface: 600.841  Negative charged surface: 209.145  Volume: 535.25
  Hydrophobic surface: 622.289  Hydrophilic surface: 187.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00036680
ANALYTICONDISCOVERY-ZINC05413374