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


AURORAFEINCHEMIE-ZINC04000255

 MMsINC code: MMs00460522
Type: Neutral
Formula: C16H20N2O4S
SMILES:   S(CCC(NC(=O)c1n(c2c(c1)cc(OC)cc2)C)C(O)=O)C
InChI:   InChI=1/C16H20N2O4S/c1-18-13-5-4-11(22-2)8-10(13)9-14(18)15(19)17-12(16(20)21)6-7-23-3/h4-5,8-9,12H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t12-/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)=51.7798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.412 g/mol  logS: -3.10771  SlogP: 2.4822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701128  Sterimol/B1: 2.22365  Sterimol/B2: 2.53668  Sterimol/B3: 5.17162
  Sterimol/B4: 8.91893  Sterimol/L: 16.2263 
 
 Surface and Volume Properties
  Accessible surface: 598.478  Positive charged surface: 387.345  Negative charged surface: 205.975  Volume: 311.875
  Hydrophobic surface: 431.321  Hydrophilic surface: 167.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00460523
AURORAFEINCHEMIE-ZINC04000255