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


PUBCHEM-ZINC06193377

 MMsINC code: MMs03593661
Type: Neutral
Formula: C22H32N4O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)CCN(CC)CC)NCCOC
InChI:   InChI=1/C22H32N4O4S/c1-4-25(5-2)7-8-26(22(31)23-6-9-28-3)15-17-12-16-13-19-20(30-11-10-29-19)14-18(16)24-21(17)27/h12-14H,4-11,15H2,1-3H3,(H,23,31)(H,24,27)

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)=91.8258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.588 g/mol  logS: -4.53071  SlogP: 1.958  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654799  Sterimol/B1: 2.39267  Sterimol/B2: 2.51888  Sterimol/B3: 5.89478
  Sterimol/B4: 10.2737  Sterimol/L: 18.9814 
 
 Surface and Volume Properties
  Accessible surface: 727.942  Positive charged surface: 565.436  Negative charged surface: 162.506  Volume: 432
  Hydrophobic surface: 566.358  Hydrophilic surface: 161.584
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03593662
PUBCHEM-ZINC06193377