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


ASINEX-ZINC01350074

 MMsINC code: MMs00242675
Type: Tautomer
Formula: C21H23FN4S
SMILES:   S=C(Nc1ccc(F)cc1)N1CC(CCC1)c1[nH]c2cc(C)c(cc2n1)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)/t15-/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)=87.3865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.507 g/mol  logS: -6.52643  SlogP: 4.89524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434819  Sterimol/B1: 2.6258  Sterimol/B2: 3.64847  Sterimol/B3: 5.6648
  Sterimol/B4: 6.58754  Sterimol/L: 19.3657 
 
 Surface and Volume Properties
  Accessible surface: 652.799  Positive charged surface: 373.938  Negative charged surface: 278.861  Volume: 361.5
  Hydrophobic surface: 534.196  Hydrophilic surface: 118.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs00242674
ASINEX-ZINC01350074