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


NCID-ZINC01679163

 MMsINC code: MMs02313777
Type: Tautomer
Formula: C10H14S
SMILES:   Sc1ccccc1C(CC)C
InChI:   InChI=1/C10H14S/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3/t8-/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)=36.2271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.288 g/mol  logS: -4.10899  SlogP: 3.4888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181051  Sterimol/B1: 2.56003  Sterimol/B2: 3.96595  Sterimol/B3: 4.5924
  Sterimol/B4: 4.96113  Sterimol/L: 11.0294 
 
 Surface and Volume Properties
  Accessible surface: 370.211  Positive charged surface: 219.126  Negative charged surface: 151.085  Volume: 180.75
  Hydrophobic surface: 285.787  Hydrophilic surface: 84.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs02313776
NCID-ZINC01679163