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


CHEMDIV-ZINC02939280

 MMsINC code: MMs00894550
Type: Neutral
Formula: C26H25FN4O3S2
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c
c1)C
InChI:   InChI=1/C26H25FN4O3S2/c1-18-2-11-23-24(16-18)35-26(29-23)19-3-7-21(8-4-19)28-25(32)17-30-12-14-31(15-13-30)36(33,34)22-9-5-20(27)6-10-22/h2-11,16H,12-15,17H2,1H3,(H,28,32)

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)=136.319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.641 g/mol  logS: -7.48127  SlogP: 4.35582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0552799  Sterimol/B1: 3.54936  Sterimol/B2: 5.11368  Sterimol/B3: 5.14074
  Sterimol/B4: 6.30341  Sterimol/L: 23.9794 
 
 Surface and Volume Properties
  Accessible surface: 804.14  Positive charged surface: 464.065  Negative charged surface: 340.075  Volume: 463.125
  Hydrophobic surface: 683.839  Hydrophilic surface: 120.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00894551
CHEMDIV-ZINC02939280