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


NCID-ZINC01679132

 MMsINC code: MMs02313746
Type: Neutral
Formula: C27H29NO4S2
SMILES:   S(=O)(=O)(Cc1ccccc1)C(S(=O)(=O)Cc1ccccc1)(CCCc1ccccc1)CCC#N
InChI:   InChI=1/C27H29NO4S2/c28-21-11-20-27(19-10-18-24-12-4-1-5-13-24,33(29,30)22-25-14-6-2-7-15-25)34(31,32)23-26-16-8-3-9-17-26/h1-9,12-17H,10-11,18-20,22-23H2

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)=102.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.664 g/mol  logS: -6.41206  SlogP: 5.77215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610637  Sterimol/B1: 3.84664  Sterimol/B2: 4.06457  Sterimol/B3: 5.24417
  Sterimol/B4: 10.1557  Sterimol/L: 19.1046 
 
 Surface and Volume Properties
  Accessible surface: 749.498  Positive charged surface: 372.344  Negative charged surface: 377.154  Volume: 463
  Hydrophobic surface: 608.721  Hydrophilic surface: 140.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.