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


CHEMDIV-ZINC02721214

 MMsINC code: MMs00886189
Type: Neutral
Formula: C25H24BrN3O3S2
SMILES:   Brc1ccc(cc1)-c1[nH]c2c(cccc2)c1SCCNC(=O)c1ccc(S(=O)(=O)N(C)C
)cc1
InChI:   InChI=1/C25H24BrN3O3S2/c1-29(2)34(31,32)20-13-9-18(10-14-20)25(30)27-15-16-33-24-21-5-3-4-6-22(21)28-23(24)17-7-11-19(26)12-8-17/h3-14,28H,15-16H2,1-2H3,(H,27,30)

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)=82.2285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.521 g/mol  logS: -8.03578  SlogP: 5.3698  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741912  Sterimol/B1: 2.77653  Sterimol/B2: 5.01406  Sterimol/B3: 6.29251
  Sterimol/B4: 10.2047  Sterimol/L: 19.5792 
 
 Surface and Volume Properties
  Accessible surface: 828.723  Positive charged surface: 444.957  Negative charged surface: 379.704  Volume: 472.5
  Hydrophobic surface: 686.989  Hydrophilic surface: 141.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.