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MAYBRIDGE-ZINC00116981

 MMsINC code: MMs02134461
Type: Neutral
Formula: C18H21NO3S
SMILES:   s1c(cc(NC(=O)C)c1C(OC)=O)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H21NO3S/c1-11(20)19-14-10-15(23-16(14)17(21)22-5)12-6-8-13(9-7-12)18(2,3)4/h6-10H,1-5H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=87.4692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -6.19749  SlogP: 4.4576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0269764  Sterimol/B1: 2.41696  Sterimol/B2: 3.55213  Sterimol/B3: 3.69375
  Sterimol/B4: 9.66365  Sterimol/L: 16.1027 
 
 Surface and Volume Properties
  Accessible surface: 597.477  Positive charged surface: 367.073  Negative charged surface: 230.403  Volume: 321.875
  Hydrophobic surface: 468.404  Hydrophilic surface: 129.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.