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ENAMINE-ZINC02652066

 MMsINC code: MMs01276091
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-/m1/s1

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Potential Energy
Epot(MMFF94)=114.795 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: 0.071281  Sterimol/B1: 2.57123  Sterimol/B2: 4.89929  Sterimol/B3: 5.41763
  Sterimol/B4: 7.0464  Sterimol/L: 20.3449 
 
 Surface and Volume Properties
  Accessible surface: 681.724  Positive charged surface: 387.189  Negative charged surface: 294.535  Volume: 360.875
  Hydrophobic surface: 535.878  Hydrophilic surface: 145.846
 
 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.