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


NCID-ZINC04537232

 MMsINC code: MMs02390581
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C(O)=O)C
InChI:   InChI=1/C22H26N2O5S/c1-30-13-12-18(21(26)27)23-20(25)19(14-16-8-4-2-5-9-16)24-22(28)29-15-17-10-6-3-7-11-17/h2-11,18-19H,12-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19+/m1/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)=76.7155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.79926  SlogP: 3.11297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874748  Sterimol/B1: 2.41463  Sterimol/B2: 4.55636  Sterimol/B3: 6.56621
  Sterimol/B4: 7.8603  Sterimol/L: 19.3018 
 
 Surface and Volume Properties
  Accessible surface: 733.214  Positive charged surface: 421.31  Negative charged surface: 311.903  Volume: 408.875
  Hydrophobic surface: 530.88  Hydrophilic surface: 202.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02390582
NCID-ZINC04537232