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


CHEMDIV-ZINC03047931

 MMsINC code: MMs00907972
Type: Neutral
Formula: C25H30N2O4S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2c(oc(C(=O)Nc3ccc(cc3C)C)c2C)cc
1
InChI:   InChI=1/C25H30N2O4S/c1-15-6-8-22(18(4)11-15)26-25(28)24-19(5)21-12-20(7-9-23(21)31-24)32(29,30)27-13-16(2)10-17(3)14-27/h6-9,11-12,16-17H,10,13-14H2,1-5H3,(H,26,28)/t16-,17+

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)=78.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.591 g/mol  logS: -6.81923  SlogP: 5.27696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346685  Sterimol/B1: 3.23768  Sterimol/B2: 4.0245  Sterimol/B3: 5.32809
  Sterimol/B4: 6.01311  Sterimol/L: 22.0325 
 
 Surface and Volume Properties
  Accessible surface: 766.032  Positive charged surface: 480.051  Negative charged surface: 280.154  Volume: 434.25
  Hydrophobic surface: 636.829  Hydrophilic surface: 129.203
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.