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


PUBCHEM-ZINC06170950

 MMsINC code: MMs03579136
Type: Neutral
Formula: C25H30N4O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc(ccc1)C(=O)N=Nc1c2c(n(CCC(C)C)c1O)ccc
c2
InChI:   InChI=1/C25H30N4O4S/c1-18(2)13-16-29-22-12-5-4-11-21(22)23(25(29)31)26-27-24(30)19-9-8-10-20(17-19)34(32,33)28-14-6-3-7-15-28/h4-5,8-12,17-18,31H,3,6-7,13-16H2,1-2H3/b27-26+

Download   format file 
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)=87.9194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.605 g/mol  logS: -5.96938  SlogP: 5.7581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476007  Sterimol/B1: 2.2987  Sterimol/B2: 2.78702  Sterimol/B3: 6.18276
  Sterimol/B4: 10.1056  Sterimol/L: 20.0686 
 
 Surface and Volume Properties
  Accessible surface: 790.022  Positive charged surface: 477.646  Negative charged surface: 305.852  Volume: 455.75
  Hydrophobic surface: 625.763  Hydrophilic surface: 164.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.