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


NCID-ZINC05707229

 MMsINC code: MMs02488080
Type: Neutral
Formula: C22H25N3O6S
SMILES:   S(Cc1ccccc1)CC(NC(=O)CNC(=O)CNC(OCc1ccccc1)=O)C(O)=O
InChI:   InChI=1/C22H25N3O6S/c26-19(11-24-22(30)31-13-16-7-3-1-4-8-16)23-12-20(27)25-18(21(28)29)15-32-14-17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,23,26)(H,24,30)(H,25,27)(H,28,29)/t18-/m0/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)=74.1031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.523 g/mol  logS: -4.70859  SlogP: 2.0646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026926  Sterimol/B1: 2.47671  Sterimol/B2: 4.80801  Sterimol/B3: 5.175
  Sterimol/B4: 9.05413  Sterimol/L: 22.8835 
 
 Surface and Volume Properties
  Accessible surface: 821.619  Positive charged surface: 499.389  Negative charged surface: 322.23  Volume: 422.875
  Hydrophobic surface: 540.583  Hydrophilic surface: 281.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs02488081
NCID-ZINC05707229