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AURORAFEINCHEMIE-ZINC04073841

MMsINC code: MMs00466639

Type: Neutral
Formula: C16H20N2O5S
SMILES:   S1CC(N2C1c1c(c(OC)c(OC)cc1)C2=O)C(=O)NCCOC
InChI:   InChI=1/C16H20N2O5S/c1-21-7-6-17-14(19)10-8-24-16-9-4-5-11(22-2)13(23-3)12(9)15(20)18(10)16/h4-5,10,16H,6-8H2,1-3H3,(H,17,19)/t10-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.411 g/mol  logS: -2.98484  SlogP: 1.1317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362578  Sterimol/B1: 3.39739  Sterimol/B2: 3.73482  Sterimol/B3: 3.79014
  Sterimol/B4: 6.1209  Sterimol/L: 19.2112 
 
 Surface and Volume Properties
  Accessible surface: 602.574  Positive charged surface: 470.745  Negative charged surface: 131.829  Volume: 318.75
  Hydrophobic surface: 473.88  Hydrophilic surface: 128.694
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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

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Ions/Tautomers related molecules: no related molecules available.