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


PUBCHEM-ZINC06601007

 MMsINC code: MMs03816084
Type: Neutral
Formula: C29H31FN6O3S
SMILES:   s1cccc1C(N(C(=O)Cn1nc(nn1)-c1ccccc1F)c1ccc(OCC)cc1)C(=O)NC1C
CCCC1
InChI:   InChI=1/C29H31FN6O3S/c1-2-39-22-16-14-21(15-17-22)36(26(37)19-35-33-28(32-34-35)23-11-6-7-12-24(23)30)27(25-13-8-18-40-25)29(38)31-20-9-4-3-5-10-20/h6-8,11-18,20,27H,2-5,9-10,19H2,1H3,(H,31,38)/t27-/m0/s1

Download   format file 
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)=208.223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.67 g/mol  logS: -7.69642  SlogP: 5.5247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.233965  Sterimol/B1: 2.24581  Sterimol/B2: 2.42032  Sterimol/B3: 7.96883
  Sterimol/B4: 13.463  Sterimol/L: 17.4994 
 
 Surface and Volume Properties
  Accessible surface: 870.797  Positive charged surface: 529.753  Negative charged surface: 341.044  Volume: 513.5
  Hydrophobic surface: 736.509  Hydrophilic surface: 134.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.