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


NCID-ZINC01609982

 MMsINC code: MMs02260909
Type: Neutral
Formula: C17H17NO2S
SMILES:   s1c2c(nc1C(O)(C(O)CC)c1ccccc1)cccc2
InChI:   InChI=1/C17H17NO2S/c1-2-15(19)17(20,12-8-4-3-5-9-12)16-18-13-10-6-7-11-14(13)21-16/h3-11,15,19-20H,2H2,1H3/t15-,17-/m0/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)=94.7401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.394 g/mol  logS: -3.76717  SlogP: 3.6146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13131  Sterimol/B1: 2.38638  Sterimol/B2: 3.75312  Sterimol/B3: 4.1459
  Sterimol/B4: 8.44499  Sterimol/L: 14.0903 
 
 Surface and Volume Properties
  Accessible surface: 522.958  Positive charged surface: 301.098  Negative charged surface: 221.86  Volume: 287
  Hydrophobic surface: 438.634  Hydrophilic surface: 84.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.