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


PUBCHEM-ZINC06196571

 MMsINC code: MMs03601829
Type: Neutral
Formula: C27H33N3O2S
SMILES:   S=C(N(CC1=Cc2cc(OCC)ccc2NC1=O)C1CCCCC1)NC(C)c1ccccc1
InChI:   InChI=1/C27H33N3O2S/c1-3-32-24-14-15-25-21(17-24)16-22(26(31)29-25)18-30(23-12-8-5-9-13-23)27(33)28-19(2)20-10-6-4-7-11-20/h4,6-7,10-11,14-17,19,23H,3,5,8-9,12-13,18H2,1-2H3,(H,28,33)(H,29,31)/t19-/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)=110.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.646 g/mol  logS: -7.53  SlogP: 5.7867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741952  Sterimol/B1: 3.43827  Sterimol/B2: 3.76656  Sterimol/B3: 5.07713
  Sterimol/B4: 8.04563  Sterimol/L: 20.1448 
 
 Surface and Volume Properties
  Accessible surface: 744.163  Positive charged surface: 476.058  Negative charged surface: 268.105  Volume: 461.375
  Hydrophobic surface: 601.844  Hydrophilic surface: 142.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.