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


NCID-ZINC01678475

 MMsINC code: MMs02313231
Type: Neutral
Formula: C20H21NO2S
SMILES:   S(Cc1c2c(cccc2)c(c2c1cccc2)C)CCC(N)C(O)=O
InChI:   InChI=1/C20H21NO2S/c1-13-14-6-2-4-8-16(14)18(17-9-5-3-7-15(13)17)12-24-11-10-19(21)20(22)23/h2-9,19H,10-12,21H2,1H3,(H,22,23)/t19-/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)=104.657 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.459 g/mol  logS: -6.46897  SlogP: 4.60302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502769  Sterimol/B1: 2.59567  Sterimol/B2: 4.06886  Sterimol/B3: 6.01819
  Sterimol/B4: 6.03032  Sterimol/L: 16.3726 
 
 Surface and Volume Properties
  Accessible surface: 595.964  Positive charged surface: 338.419  Negative charged surface: 237.674  Volume: 331.375
  Hydrophobic surface: 422.541  Hydrophilic surface: 173.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.