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


PUBCHEM-ZINC05140831

 MMsINC code: MMs03212528
Type: Neutral
Formula: C21H24F3N3OS
SMILES:   S1(=O)c2c(N(c3c1cccc3)CCCN1CCN(CC1)C)cc(cc2)C(F)(F)F
InChI:   InChI=1/C21H24F3N3OS/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)29(28)20-8-7-16(15-18(20)27)21(22,23)24/h2-3,5-8,15H,4,9-14H2,1H3/t29-/m1/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)=145.738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.503 g/mol  logS: -4.80762  SlogP: 4.2726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0769778  Sterimol/B1: 2.22069  Sterimol/B2: 4.69919  Sterimol/B3: 6.70712
  Sterimol/B4: 7.08178  Sterimol/L: 16.2536 
 
 Surface and Volume Properties
  Accessible surface: 642.834  Positive charged surface: 410.072  Negative charged surface: 232.762  Volume: 375.75
  Hydrophobic surface: 481.284  Hydrophilic surface: 161.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs03212529
PUBCHEM-ZINC05140831