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


PUBCHEM-ZINC06519813

 MMsINC code: MMs03778447
Type: Neutral
Formula: C17H17NO2S
SMILES:   s1cc(cc1)C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C17H17NO2S/c1-2-11-4-3-5-13-15(9-18-17(11)13)14(8-16(19)20)12-6-7-21-10-12/h3-7,9-10,14,18H,2,8H2,1H3,(H,19,20)/t14-/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)=45.9553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -3.55947  SlogP: 4.39837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169864  Sterimol/B1: 3.88561  Sterimol/B2: 4.02209  Sterimol/B3: 4.57618
  Sterimol/B4: 5.98953  Sterimol/L: 14.0862 
 
 Surface and Volume Properties
  Accessible surface: 527.922  Positive charged surface: 279.701  Negative charged surface: 242.816  Volume: 287.25
  Hydrophobic surface: 390.633  Hydrophilic surface: 137.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:  
   

Ions/Tautomers related molecules


MMs03778448
PUBCHEM-ZINC06519813