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AURORAFEINCHEMIE-ZINC02652067

 MMsINC code: MMs00455359
Type: Neutral
Formula: C20H20N2O5S
SMILES:   s1cccc1C(=O)N1CCCC1C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O
InChI:   InChI=1/C20H20N2O5S/c1-13(23)14-5-2-6-15(11-14)21-18(24)12-27-20(26)16-7-3-9-22(16)19(25)17-8-4-10-28-17/h2,4-6,8,10-11,16H,3,7,9,12H2,1H3,(H,21,24)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=118.521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -4.50094  SlogP: 2.7372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227786  Sterimol/B1: 2.39037  Sterimol/B2: 3.43091  Sterimol/B3: 4.12842
  Sterimol/B4: 6.5929  Sterimol/L: 20.9251 
 
 Surface and Volume Properties
  Accessible surface: 672.12  Positive charged surface: 385.141  Negative charged surface: 286.979  Volume: 361.5
  Hydrophobic surface: 531.943  Hydrophilic surface: 140.177
 
 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.