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


PUBCHEM-ZINC06281527

 MMsINC code: MMs03656960
Type: Neutral
Formula: C25H23N3O5S
SMILES:   S(=O)(=O)(N(Cc1cc2cc(ccc2nc1O)C)Cc1cccnc1)c1cc(ccc1)C(OC)=O
InChI:   InChI=1/C25H23N3O5S/c1-17-8-9-23-20(11-17)12-21(24(29)27-23)16-28(15-18-5-4-10-26-14-18)34(31,32)22-7-3-6-19(13-22)25(30)33-2/h3-14H,15-16H2,1-2H3,(H,27,29)

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)=86.1305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 477.541 g/mol  logS: -4.9696  SlogP: 4.35432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20329  Sterimol/B1: 2.23242  Sterimol/B2: 3.4999  Sterimol/B3: 6.7247
  Sterimol/B4: 8.00029  Sterimol/L: 17.6704 
 
 Surface and Volume Properties
  Accessible surface: 680.603  Positive charged surface: 436.169  Negative charged surface: 242.07  Volume: 431.5
  Hydrophobic surface: 508.312  Hydrophilic surface: 172.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.