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


CHEMDIV-ZINC02939217

 MMsINC code: MMs00894477
Type: Ionized
Formula: C27H31N4O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1c
cc(OC)cc1
InChI:   InChI=1/C27H30N4O4S/c1-3-31-25-7-5-4-6-23(25)24-18-20(8-13-26(24)31)28-27(32)19-29-14-16-30(17-15-29)36(33,34)22-11-9-21(35-2)10-12-22/h4-13,18H,3,14-17,19H2,1-2H3,(H,28,32)/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)=102.052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.635 g/mol  logS: -5.72539  SlogP: 2.6173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035954  Sterimol/B1: 2.88567  Sterimol/B2: 5.13466  Sterimol/B3: 5.49343
  Sterimol/B4: 6.78859  Sterimol/L: 22.3077 
 
 Surface and Volume Properties
  Accessible surface: 825.922  Positive charged surface: 532.843  Negative charged surface: 282.143  Volume: 482.25
  Hydrophobic surface: 672.971  Hydrophilic surface: 152.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs00894476
CHEMDIV-ZINC02939217