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CHEMBRIDGE-ZINC00314153

 MMsINC code: MMs00607115
Type: Neutral
Formula: C18H21NO3S
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)CC(C)C)-c1ccccc1
InChI:   InChI=1/C18H21NO3S/c1-4-22-18(21)14-11-15(13-8-6-5-7-9-13)23-17(14)19-16(20)10-12(2)3/h5-9,11-12H,4,10H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=63.6885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -5.89567  SlogP: 4.5764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230738  Sterimol/B1: 2.57229  Sterimol/B2: 2.9848  Sterimol/B3: 3.2099
  Sterimol/B4: 12.1356  Sterimol/L: 16.3977 
 
 Surface and Volume Properties
  Accessible surface: 620.986  Positive charged surface: 383.288  Negative charged surface: 237.698  Volume: 322.5
  Hydrophobic surface: 499.935  Hydrophilic surface: 121.051
 
 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.