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


ENAMINE-ZINC03182624

 MMsINC code: MMs01298183
Type: Neutral
Formula: C29H26N2O3S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(cc1)-c1ccccc1)cccc2)c1ccc(cc
1)C
InChI:   InChI=1/C29H26N2O3S/c1-21-11-17-27(18-12-21)35(33,34)31-20-25-10-6-5-9-24(25)19-28(31)29(32)30-26-15-13-23(14-16-26)22-7-3-2-4-8-22/h2-18,28H,19-20H2,1H3,(H,30,32)/t28-/m1/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)=152.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.604 g/mol  logS: -8.14694  SlogP: 5.68269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964259  Sterimol/B1: 2.31043  Sterimol/B2: 4.26994  Sterimol/B3: 5.58647
  Sterimol/B4: 9.65709  Sterimol/L: 20.3279 
 
 Surface and Volume Properties
  Accessible surface: 761.065  Positive charged surface: 410.332  Negative charged surface: 339.927  Volume: 454.5
  Hydrophobic surface: 696.754  Hydrophilic surface: 64.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.