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


IBS-ZINC02360637

 MMsINC code: MMs01843107
Type: Neutral
Formula: C25H24N4O4S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(ccc2O)
C)cc1
InChI:   InChI=1/C25H24N4O4S/c1-3-29(19-7-5-4-6-8-19)34(32,33)20-12-10-18(11-13-20)26-25(31)23-16-22(27-28-23)21-15-17(2)9-14-24(21)30/h4-16,30H,3H2,1-2H3,(H,26,31)(H,27,28)

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)=135.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.557 g/mol  logS: -6.51561  SlogP: 4.55822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289995  Sterimol/B1: 2.2174  Sterimol/B2: 2.5244  Sterimol/B3: 5.63054
  Sterimol/B4: 7.87172  Sterimol/L: 22.3523 
 
 Surface and Volume Properties
  Accessible surface: 750.267  Positive charged surface: 415.12  Negative charged surface: 335.146  Volume: 433
  Hydrophobic surface: 532.814  Hydrophilic surface: 217.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.