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


PUBCHEM-ZINC02021872

 MMsINC code: MMs02856926
Type: Neutral
Formula: C18H21NOS
SMILES:   S1c2c(Oc3c(cccc3)C1CCCN(C)C)cccc2
InChI:   InChI=1/C18H21NOS/c1-19(2)13-7-12-17-14-8-3-4-9-15(14)20-16-10-5-6-11-18(16)21-17/h3-6,8-11,17H,7,12-13H2,1-2H3/t17-/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)=99.1841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.438 g/mol  logS: -4.61282  SlogP: 5.063  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574914  Sterimol/B1: 2.58773  Sterimol/B2: 4.00794  Sterimol/B3: 5.78349
  Sterimol/B4: 6.22467  Sterimol/L: 15.0827 
 
 Surface and Volume Properties
  Accessible surface: 552.46  Positive charged surface: 381.732  Negative charged surface: 170.728  Volume: 301.125
  Hydrophobic surface: 526.651  Hydrophilic surface: 25.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02856927
PUBCHEM-ZINC02021872