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AURORAFEINCHEMIE-ZINC05944180

 MMsINC code: MMs00476643
Type: Neutral
Formula: C20H22N2O4S2
SMILES:   s1c2c(nc1COC(=O)C(NS(=O)(=O)c1ccc(cc1)C)C(C)C)cccc2
InChI:   InChI=1/C20H22N2O4S2/c1-13(2)19(22-28(24,25)15-10-8-14(3)9-11-15)20(23)26-12-18-21-16-6-4-5-7-17(16)27-18/h4-11,13,19,22H,12H2,1-3H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=59.4302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.538 g/mol  logS: -5.12053  SlogP: 3.91742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833191  Sterimol/B1: 1.969  Sterimol/B2: 3.28054  Sterimol/B3: 4.31846
  Sterimol/B4: 11.0457  Sterimol/L: 16.6665 
 
 Surface and Volume Properties
  Accessible surface: 677.089  Positive charged surface: 372.97  Negative charged surface: 304.119  Volume: 377.25
  Hydrophobic surface: 528.982  Hydrophilic surface: 148.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.