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


NIH-ZINC04057401

 MMsINC code: MMs02529823
Type: Ionized
Formula: C24H27F2N4O3S+
SMILES:   S(=O)(=O)(NCC([NH+]1CCN(CC1)c1ccccc1OC)c1cccnc1)c1cc(F)ccc1F
InChI:   InChI=1/C24H26F2N4O3S/c1-33-23-7-3-2-6-21(23)29-11-13-30(14-12-29)22(18-5-4-10-27-16-18)17-28-34(31,32)24-15-19(25)8-9-20(24)26/h2-10,15-16,22,28H,11-14,17H2,1H3/p+1/t22-/m0/s1

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)=114.547 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.567 g/mol  logS: -4.11705  SlogP: 1.8886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113904  Sterimol/B1: 2.19424  Sterimol/B2: 2.93809  Sterimol/B3: 6.4385
  Sterimol/B4: 9.54841  Sterimol/L: 19.5632 
 
 Surface and Volume Properties
  Accessible surface: 752.119  Positive charged surface: 474.865  Negative charged surface: 277.254  Volume: 445.375
  Hydrophobic surface: 636.814  Hydrophilic surface: 115.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:  
   
Parent related molecule:


MMs02529822
NIH-ZINC04057401