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AURORAFEINCHEMIE-ZINC03229115

 MMsINC code: MMs00455748
Type: Neutral
Formula: C21H24N2O4S
SMILES:   s1cccc1C(=O)N1CCCC1C(OCC(=O)Nc1ccc(cc1)C(C)C)=O
InChI:   InChI=1/C21H24N2O4S/c1-14(2)15-7-9-16(10-8-15)22-19(24)13-27-21(26)17-5-3-11-23(17)20(25)18-6-4-12-28-18/h4,6-10,12,14,17H,3,5,11,13H2,1-2H3,(H,22,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=116.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -5.69303  SlogP: 3.658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256331  Sterimol/B1: 2.69905  Sterimol/B2: 4.6728  Sterimol/B3: 5.0217
  Sterimol/B4: 5.03358  Sterimol/L: 22.5063 
 
 Surface and Volume Properties
  Accessible surface: 698.886  Positive charged surface: 426.527  Negative charged surface: 272.359  Volume: 376.5
  Hydrophobic surface: 558.277  Hydrophilic surface: 140.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.