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CHEMBRIDGE-ZINC00528632

 MMsINC code: MMs00631170
Type: Neutral
Formula: C18H19NO3S
SMILES:   s1c(ccc1C)C(=O)CC1(O)c2c(N(CCC)C1=O)cccc2
InChI:   InChI=1/C18H19NO3S/c1-3-10-19-14-7-5-4-6-13(14)18(22,17(19)21)11-15(20)16-9-8-12(2)23-16/h4-9,22H,3,10-11H2,1-2H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=63.9973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -4.03105  SlogP: 3.58522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746921  Sterimol/B1: 2.36035  Sterimol/B2: 3.21951  Sterimol/B3: 4.70199
  Sterimol/B4: 9.04154  Sterimol/L: 16.207 
 
 Surface and Volume Properties
  Accessible surface: 576.583  Positive charged surface: 328.332  Negative charged surface: 248.251  Volume: 310.75
  Hydrophobic surface: 482.074  Hydrophilic surface: 94.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.