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


CHEMBLOCK-ZINC00051164

 MMsINC code: MMs00489105
Type: Neutral
Formula: C15H17NO3S
SMILES:   S(=O)(=O)(NCC1OCCC1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C15H17NO3S/c17-20(18,16-11-14-6-3-9-19-14)15-8-7-12-4-1-2-5-13(12)10-15/h1-2,4-5,7-8,10,14,16H,3,6,9,11H2/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)=37.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.79576  SlogP: 2.2971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829522  Sterimol/B1: 2.63899  Sterimol/B2: 3.01568  Sterimol/B3: 5.20262
  Sterimol/B4: 5.91093  Sterimol/L: 15.5708 
 
 Surface and Volume Properties
  Accessible surface: 522.117  Positive charged surface: 306.976  Negative charged surface: 204.069  Volume: 267.875
  Hydrophobic surface: 432.267  Hydrophilic surface: 89.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.