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


CHEMBRIDGE-ZINC04845788

 MMsINC code: MMs00802209
Type: Neutral
Formula: C23H21NO4S
SMILES:   S(CCC(N1C(=O)C2C(C3c4c(C2c2c3cccc2)cccc4)C1=O)C(O)=O)C
InChI:   InChI=1/C23H21NO4S/c1-29-11-10-16(23(27)28)24-21(25)19-17-12-6-2-3-7-13(12)18(20(19)22(24)26)15-9-5-4-8-14(15)17/h2-9,16-20H,10-11H2,1H3,(H,27,28)/t16-,17-,18+,19+,20+/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)=138.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.49 g/mol  logS: -4.54838  SlogP: 3.0849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151542  Sterimol/B1: 3.22407  Sterimol/B2: 4.0646  Sterimol/B3: 4.35939
  Sterimol/B4: 9.10729  Sterimol/L: 14.1228 
 
 Surface and Volume Properties
  Accessible surface: 636.978  Positive charged surface: 350.108  Negative charged surface: 286.871  Volume: 370.125
  Hydrophobic surface: 459.35  Hydrophilic surface: 177.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00802210
CHEMBRIDGE-ZINC04845788