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


NCID-ZINC01661931

 MMsINC code: MMs02298824
Type: Neutral
Formula: C18H15NOS
SMILES:   S1c2cc(ccc2Oc2c1cccc2)-c1n(C)c(cc1)C
InChI:   InChI=1/C18H15NOS/c1-12-7-9-14(19(12)2)13-8-10-16-18(11-13)21-17-6-4-3-5-15(17)20-16/h3-11H,1-2H3

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)=76.2743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.39 g/mol  logS: -5.22918  SlogP: 5.61662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.020294  Sterimol/B1: 2.25375  Sterimol/B2: 3.30894  Sterimol/B3: 4.12731
  Sterimol/B4: 4.1547  Sterimol/L: 16.7414 
 
 Surface and Volume Properties
  Accessible surface: 528.369  Positive charged surface: 297.147  Negative charged surface: 231.222  Volume: 284.75
  Hydrophobic surface: 478.523  Hydrophilic surface: 49.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.