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


ASINEX-ZINC01350070

 MMsINC code: MMs00242672
Type: Neutral
Formula: C21H24FN4S+
SMILES:   S=C(Nc1ccc(F)cc1)N1CC(CCC1)c1[nH+]c2cc(C)c(cc2[nH]1)C
InChI:   InChI=1/C21H23FN4S/c1-13-10-18-19(11-14(13)2)25-20(24-18)15-4-3-9-26(12-15)21(27)23-17-7-5-16(22)6-8-17/h5-8,10-11,15H,3-4,9,12H2,1-2H3,(H,23,27)(H,24,25)/p+1/t15-/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)=50.678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.515 g/mol  logS: -6.50204  SlogP: 4.31434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632523  Sterimol/B1: 2.66208  Sterimol/B2: 4.31845  Sterimol/B3: 4.77623
  Sterimol/B4: 7.14656  Sterimol/L: 19.4175 
 
 Surface and Volume Properties
  Accessible surface: 657.933  Positive charged surface: 401.018  Negative charged surface: 256.915  Volume: 372.375
  Hydrophobic surface: 517.136  Hydrophilic surface: 140.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:  
   

Ions/Tautomers related molecules


MMs00242673
ASINEX-ZINC01350070