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


IFLAB-ZINC00949442

 MMsINC code: MMs01981658
Type: Neutral
Formula: C17H19NO5S2
SMILES:   S1C2=C(SCC(C(OCC)=O)C2c2cc(OC)c(OC)cc2)NC1=O
InChI:   InChI=1/C17H19NO5S2/c1-4-23-16(19)10-8-24-15-14(25-17(20)18-15)13(10)9-5-6-11(21-2)12(7-9)22-3/h5-7,10,13H,4,8H2,1-3H3,(H,18,20)/t10-,13-/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)=86.6565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.473 g/mol  logS: -4.49423  SlogP: 3.339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.382684  Sterimol/B1: 2.16399  Sterimol/B2: 4.2163  Sterimol/B3: 5.49465
  Sterimol/B4: 10.2139  Sterimol/L: 14.0227 
 
 Surface and Volume Properties
  Accessible surface: 576.062  Positive charged surface: 387.423  Negative charged surface: 188.64  Volume: 329.75
  Hydrophobic surface: 368.811  Hydrophilic surface: 207.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.