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


NIH-ZINC04093224

 MMsINC code: MMs02530880
Type: Neutral
Formula: C25H25N5O2S
SMILES:   S(CC(=O)N1CCN(CC1)c1ccccc1OC)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C25H25N5O2S/c1-32-22-11-5-4-10-21(22)29-13-15-30(16-14-29)23(31)17-33-25-18(7-6-12-26-25)24-27-19-8-2-3-9-20(19)28-24/h2-12H,13-17H2,1H3,(H,27,28)

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)=185.02 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.574 g/mol  logS: -6.55231  SlogP: 4.0744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458461  Sterimol/B1: 2.56431  Sterimol/B2: 6.13835  Sterimol/B3: 6.53194
  Sterimol/B4: 7.19133  Sterimol/L: 21.1418 
 
 Surface and Volume Properties
  Accessible surface: 762.533  Positive charged surface: 533.673  Negative charged surface: 228.861  Volume: 433.875
  Hydrophobic surface: 659.571  Hydrophilic surface: 102.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.