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


NCID-ZINC05080287

 MMsINC code: MMs02436958
Type: Neutral
Formula: C21H32OS2
SMILES:   S1CCSC12CCC1C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C
InChI:   InChI=1/C21H32OS2/c1-19-8-5-15(22)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20)23-11-12-24-21/h3,15-18,22H,4-13H2,1-2H3/t15-,16+,17-,18+,19+,20+/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)=157.228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.618 g/mol  logS: -6.00783  SlogP: 5.4864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110497  Sterimol/B1: 2.49513  Sterimol/B2: 2.55174  Sterimol/B3: 5.26987
  Sterimol/B4: 5.76544  Sterimol/L: 16.6004 
 
 Surface and Volume Properties
  Accessible surface: 548.829  Positive charged surface: 403.462  Negative charged surface: 145.367  Volume: 358.125
  Hydrophobic surface: 411.277  Hydrophilic surface: 137.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.