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ENAMINE-ZINC00203565

 MMsINC code: MMs01226809
Type: Tautomer
Formula: C18H17NO3S
SMILES:   S1CC(=O)N(CCc2ccccc2)C1c1ccc(cc1)C(O)=O
InChI:   InChI=1/C18H17NO3S/c20-16-12-23-17(14-6-8-15(9-7-14)18(21)22)19(16)11-10-13-4-2-1-3-5-13/h1-9,17H,10-12H2,(H,21,22)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=62.6861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -4.24524  SlogP: 3.29697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147226  Sterimol/B1: 2.59093  Sterimol/B2: 3.54179  Sterimol/B3: 4.01279
  Sterimol/B4: 9.20043  Sterimol/L: 13.7174 
 
 Surface and Volume Properties
  Accessible surface: 563.666  Positive charged surface: 308.712  Negative charged surface: 254.954  Volume: 305.75
  Hydrophobic surface: 392.7  Hydrophilic surface: 170.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01226808
ENAMINE-ZINC00203565