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


OTAVA-ZINC06167287

 MMsINC code: MMs02608844
Type: Neutral
Formula: C30H27BrN2O5S
SMILES:   Brc1ccc(NC(=O)C(Oc2ccc(cc2)C(=O)Nc2sc(C)c(-c3ccccc3)c2C(OCC)
=O)C)cc1
InChI:   InChI=1/C30H27BrN2O5S/c1-4-37-30(36)26-25(20-8-6-5-7-9-20)19(3)39-29(26)33-28(35)21-10-16-24(17-11-21)38-18(2)27(34)32-23-14-12-22(31)13-15-23/h5-18H,4H2,1-3H3,(H,32,34)(H,33,35)/t18-/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)=157.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 607.525 g/mol  logS: -10.233  SlogP: 7.32102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352134  Sterimol/B1: 2.27694  Sterimol/B2: 2.56864  Sterimol/B3: 6.32139
  Sterimol/B4: 9.84702  Sterimol/L: 26.8729 
 
 Surface and Volume Properties
  Accessible surface: 920.736  Positive charged surface: 470.208  Negative charged surface: 450.528  Volume: 525.75
  Hydrophobic surface: 775.54  Hydrophilic surface: 145.196
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.