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PUBCHEM-ZINC01929356

 MMsINC code: MMs02831509
Type: Neutral
Formula: C18H19NO3S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)c1ccccc1)C
InChI:   InChI=1/C18H19NO3S/c1-11-8-9-13-14(10-11)23-17(15(13)18(21)22-2)19-16(20)12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3,(H,19,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=81.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -5.30564  SlogP: 3.91174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209208  Sterimol/B1: 2.90666  Sterimol/B2: 2.98708  Sterimol/B3: 3.20471
  Sterimol/B4: 7.89963  Sterimol/L: 17.4151 
 
 Surface and Volume Properties
  Accessible surface: 580.385  Positive charged surface: 367.806  Negative charged surface: 212.579  Volume: 311.875
  Hydrophobic surface: 492.944  Hydrophilic surface: 87.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.