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


PUBCHEM-ZINC03377028

 MMsINC code: MMs03012783
Type: Neutral
Formula: C30H30N2O5S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC(=O)c1cc(n(c1C)-c1ccc(cc1)C)C)=O)c
1cc(C)c(cc1)C
InChI:   InChI=1/C30H30N2O5S/c1-19-6-13-26(14-7-19)32-22(4)17-28(23(32)5)29(33)18-37-30(34)24-9-11-25(12-10-24)31-38(35,36)27-15-8-20(2)21(3)16-27/h6-17,31H,18H2,1-5H3

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)=135.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.645 g/mol  logS: -7.73733  SlogP: 5.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546244  Sterimol/B1: 3.95296  Sterimol/B2: 4.2267  Sterimol/B3: 6.10893
  Sterimol/B4: 6.42524  Sterimol/L: 24.84 
 
 Surface and Volume Properties
  Accessible surface: 869.101  Positive charged surface: 499.591  Negative charged surface: 369.51  Volume: 505.5
  Hydrophobic surface: 714.97  Hydrophilic surface: 154.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.