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


PUBCHEM-ZINC05980703

 MMsINC code: MMs03476051
Type: Neutral
Formula: C27H34S
SMILES:   S=C/C(/C=C/1\C23C(CC=CC2)(C=CC=C3)\C(\CC\1)=C\C=C(/C(CC)C)\C
)=C\C
InChI:   InChI=1/C27H34S/c1-5-21(3)22(4)11-12-24-13-14-25(19-23(6-2)20-28)27-17-9-7-15-26(24,27)16-8-10-18-27/h6-12,15,17,19-21H,5,13-14,16,18H2,1-4H3/b22-11+,23-6+,24-12+,25-19+/t21-,26-,27+/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)=159.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.635 g/mol  logS: -9.02089  SlogP: 8.0202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129702  Sterimol/B1: 3.32875  Sterimol/B2: 4.82094  Sterimol/B3: 5.58562
  Sterimol/B4: 7.62438  Sterimol/L: 16.1328 
 
 Surface and Volume Properties
  Accessible surface: 671.112  Positive charged surface: 431.082  Negative charged surface: 240.031  Volume: 421.875
  Hydrophobic surface: 518.306  Hydrophilic surface: 152.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.