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PUBCHEM-ZINC05780322

 MMsINC code: MMs03383345
Type: Neutral
Formula: C19H21NO5S2
SMILES:   S(CC(OCC(=O)N(C)C1CCS(=O)(=O)C1)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H21NO5S2/c1-20(16-8-9-27(23,24)13-16)18(21)11-25-19(22)12-26-17-7-6-14-4-2-3-5-15(14)10-17/h2-7,10,16H,8-9,11-13H2,1H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=84.837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.511 g/mol  logS: -5.22069  SlogP: 2.1206  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0165894  Sterimol/B1: 2.08916  Sterimol/B2: 3.57632  Sterimol/B3: 3.64849
  Sterimol/B4: 6.16988  Sterimol/L: 22.6539 
 
 Surface and Volume Properties
  Accessible surface: 672.297  Positive charged surface: 365.354  Negative charged surface: 296.327  Volume: 360.25
  Hydrophobic surface: 487.317  Hydrophilic surface: 184.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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
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Ions/Tautomers related molecules: no related molecules available.