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


NCID-ZINC06003786

 MMsINC code: MMs02515092
Type: Neutral
Formula: C18H20N2O5S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)\C=C/c1ccc(OC)cc1
InChI:   InChI=1/C18H20N2O5S/c1-18(2)14(17(23)24)20-15(22)13(16(20)26-18)19-12(21)9-6-10-4-7-11(25-3)8-5-10/h4-9,13-14,16H,1-3H3,(H,19,21)(H,23,24)/b9-6-/t13-,14+,16-/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)=161.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.433 g/mol  logS: -3.97434  SlogP: 1.3401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670894  Sterimol/B1: 2.72915  Sterimol/B2: 3.90606  Sterimol/B3: 5.53088
  Sterimol/B4: 5.85704  Sterimol/L: 16.7323 
 
 Surface and Volume Properties
  Accessible surface: 608.855  Positive charged surface: 344.274  Negative charged surface: 231.743  Volume: 336.125
  Hydrophobic surface: 395.793  Hydrophilic surface: 213.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02515093
NCID-ZINC06003786