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


ENAMINE-ZINC03262860

 MMsINC code: MMs01337766
Type: Neutral
Formula: C27H29N3O4S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)Nc1cccc(C)c1C)c1ccc(OC
C)cc1
InChI:   InChI=1/C27H29N3O4S/c1-4-34-21-12-14-22(15-13-21)35(32,33)30-26(16-20-17-28-25-10-6-5-9-23(20)25)27(31)29-24-11-7-8-18(2)19(24)3/h5-15,17,26,28,30H,4,16H2,1-3H3,(H,29,31)/t26-/m0/s1

Download   format file 
Drug Similarity  |  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)=103.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.612 g/mol  logS: -6.35054  SlogP: 4.71171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159104  Sterimol/B1: 2.515  Sterimol/B2: 3.84785  Sterimol/B3: 5.82651
  Sterimol/B4: 10.4257  Sterimol/L: 17.1652 
 
 Surface and Volume Properties
  Accessible surface: 774.398  Positive charged surface: 470.013  Negative charged surface: 301.871  Volume: 466.5
  Hydrophobic surface: 638.661  Hydrophilic surface: 135.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.