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


NCID-ZINC04744377

 MMsINC code: MMs02399946
Type: Neutral
Formula: C21H25NO4S
SMILES:   S(Cc1ccccc1)C1C2OC(OCC2OC(OC)C1N)c1ccccc1
InChI:   InChI=1/C21H25NO4S/c1-23-21-17(22)19(27-13-14-8-4-2-5-9-14)18-16(25-21)12-24-20(26-18)15-10-6-3-7-11-15/h2-11,16-21H,12-13,22H2,1H3/t16-,17+,18-,19-,20-,21+/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)=101.825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -4.43928  SlogP: 3.4631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113914  Sterimol/B1: 2.44344  Sterimol/B2: 2.57124  Sterimol/B3: 5.65184
  Sterimol/B4: 11.4037  Sterimol/L: 15.8952 
 
 Surface and Volume Properties
  Accessible surface: 658.627  Positive charged surface: 438.697  Negative charged surface: 219.93  Volume: 371.125
  Hydrophobic surface: 572.961  Hydrophilic surface: 85.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.