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


PUBCHEM-ZINC04830494

 MMsINC code: MMs03176692
Type: Neutral
Formula: C15H20N2O4S
SMILES:   S(C)c1nc2cc(C)c(cc2n1C1OC(CO)C(O)C1O)C
InChI:   InChI=1/C15H20N2O4S/c1-7-4-9-10(5-8(7)2)17(15(16-9)22-3)14-13(20)12(19)11(6-18)21-14/h4-5,11-14,18-20H,6H2,1-3H3/t11-,12+,13+,14-/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)=105.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.401 g/mol  logS: -3.83416  SlogP: 1.08204  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915475  Sterimol/B1: 4.03761  Sterimol/B2: 4.39054  Sterimol/B3: 4.94641
  Sterimol/B4: 5.65418  Sterimol/L: 14.451 
 
 Surface and Volume Properties
  Accessible surface: 546.216  Positive charged surface: 373.033  Negative charged surface: 173.183  Volume: 296.25
  Hydrophobic surface: 383.415  Hydrophilic surface: 162.801
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.