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


ENAMINE-ZINC03544689

 MMsINC code: MMs01500107
Type: Neutral
Formula: C27H26N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OC(C(=O)N1CCc2c1cccc2
)C)=O
InChI:   InChI=1/C27H26N2O5S/c1-18-16-21-9-4-6-13-25(21)29(18)35(32,33)23-11-7-10-22(17-23)27(31)34-19(2)26(30)28-15-14-20-8-3-5-12-24(20)28/h3-13,17-19H,14-16H2,1-2H3/t18-,19+/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)=129.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.58 g/mol  logS: -6.41663  SlogP: 3.96104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352495  Sterimol/B1: 2.55165  Sterimol/B2: 4.09065  Sterimol/B3: 4.64384
  Sterimol/B4: 7.3332  Sterimol/L: 22.1741 
 
 Surface and Volume Properties
  Accessible surface: 761.259  Positive charged surface: 427.978  Negative charged surface: 333.281  Volume: 451.375
  Hydrophobic surface: 620.935  Hydrophilic surface: 140.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.