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


PUBCHEM-ZINC06193101

 MMsINC code: MMs03593155
Type: Neutral
Formula: C25H37N5O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCN1CCOCC1)NCCCN(CC)CC
InChI:   InChI=1/C25H37N5O4S/c1-3-28(4-2)7-5-6-26-25(35)30(9-8-29-10-12-32-13-11-29)17-20-14-19-15-22-23(34-18-33-22)16-21(19)27-24(20)31/h14-16H,3-13,17-18H2,1-2H3,(H,26,35)(H,27,31)

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)=109.338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.668 g/mol  logS: -4.48471  SlogP: 1.9914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116592  Sterimol/B1: 4.36054  Sterimol/B2: 5.09845  Sterimol/B3: 6.09153
  Sterimol/B4: 7.09269  Sterimol/L: 19.719 
 
 Surface and Volume Properties
  Accessible surface: 817.444  Positive charged surface: 620.916  Negative charged surface: 196.529  Volume: 483.75
  Hydrophobic surface: 604.259  Hydrophilic surface: 213.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03593156
PUBCHEM-ZINC06193101