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


CHEMDIV-ZINC03047907

 MMsINC code: MMs00907962
Type: Neutral
Formula: C25H30N2O4S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc2c(oc(C(=O)Nc3cc(C)c(cc3)C)c2C)
cc1
InChI:   InChI=1/C25H30N2O4S/c1-15-10-16(2)14-27(13-15)32(29,30)21-8-9-23-22(12-21)19(5)24(31-23)25(28)26-20-7-6-17(3)18(4)11-20/h6-9,11-12,15-16H,10,13-14H2,1-5H3,(H,26,28)/t15-,16-/m1/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)=86.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.591 g/mol  logS: -7.13268  SlogP: 5.27696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033236  Sterimol/B1: 3.04157  Sterimol/B2: 4.24699  Sterimol/B3: 4.7997
  Sterimol/B4: 5.29641  Sterimol/L: 22.096 
 
 Surface and Volume Properties
  Accessible surface: 751.947  Positive charged surface: 472.821  Negative charged surface: 273.299  Volume: 432.5
  Hydrophobic surface: 622.872  Hydrophilic surface: 129.075
 
 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.