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ENAMINE-ZINC03274471

 MMsINC code: MMs01344514
Type: Neutral
Formula: C18H20N2O4S
SMILES:   s1cccc1C(=O)NCC(OCC(=O)NCCCc1ccccc1)=O
InChI:   InChI=1/C18H20N2O4S/c21-16(19-10-4-8-14-6-2-1-3-7-14)13-24-17(22)12-20-18(23)15-9-5-11-25-15/h1-3,5-7,9,11H,4,8,10,12-13H2,(H,19,21)(H,20,23)

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Potential Energy
Epot(MMFF94)=52.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -3.94956  SlogP: 1.77007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173115  Sterimol/B1: 3.056  Sterimol/B2: 3.61717  Sterimol/B3: 3.6184
  Sterimol/B4: 5.24086  Sterimol/L: 23.9327 
 
 Surface and Volume Properties
  Accessible surface: 677.197  Positive charged surface: 386.52  Negative charged surface: 290.677  Volume: 340.25
  Hydrophobic surface: 528.223  Hydrophilic surface: 148.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.