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


CHEMDIV-ZINC05026270

 MMsINC code: MMs00979942
Type: Neutral
Formula: C18H26N2O5S
SMILES:   S(=O)(=O)(NCCC(C)C)c1cc2CCN(c2cc1)C(=O)CCCC(O)=O
InChI:   InChI=1/C18H26N2O5S/c1-13(2)8-10-19-26(24,25)15-6-7-16-14(12-15)9-11-20(16)17(21)4-3-5-18(22)23/h6-7,12-13,19H,3-5,8-11H2,1-2H3,(H,22,23)

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)=27.2958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.481 g/mol  logS: -3.0237  SlogP: 2.15497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749306  Sterimol/B1: 3.09164  Sterimol/B2: 4.0796  Sterimol/B3: 4.87445
  Sterimol/B4: 7.31731  Sterimol/L: 20.5106 
 
 Surface and Volume Properties
  Accessible surface: 667.728  Positive charged surface: 436.909  Negative charged surface: 230.819  Volume: 354.375
  Hydrophobic surface: 420.419  Hydrophilic surface: 247.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00979943
CHEMDIV-ZINC05026270