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ENAMINE-ZINC04486805

 MMsINC code: MMs01542426
Type: Neutral
Formula: C21H24N2O5S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C(OCC(=O)NC1CCCCC1)=O)c1ccccc1
InChI:   InChI=1/C21H24N2O5S/c24-20(22-17-9-3-1-4-10-17)15-28-21(25)16-8-7-11-18(14-16)23-29(26,27)19-12-5-2-6-13-19/h2,5-8,11-14,17,23H,1,3-4,9-10,15H2,(H,22,24)

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Potential Energy
Epot(MMFF94)=60.1172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.498 g/mol  logS: -5.07216  SlogP: 3.0931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480989  Sterimol/B1: 2.52268  Sterimol/B2: 3.27267  Sterimol/B3: 4.825
  Sterimol/B4: 7.42837  Sterimol/L: 20.2027 
 
 Surface and Volume Properties
  Accessible surface: 695.342  Positive charged surface: 426.605  Negative charged surface: 268.737  Volume: 380.5
  Hydrophobic surface: 535.741  Hydrophilic surface: 159.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.