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CHEMBLOCK-ZINC00612094

 MMsINC code: MMs00505636
Type: Neutral
Formula: C18H19NO2S
SMILES:   s1c(ccc1C(=O)NCc1ccc(cc1)C)C#CC(O)(C)C
InChI:   InChI=1/C18H19NO2S/c1-13-4-6-14(7-5-13)12-19-17(20)16-9-8-15(22-16)10-11-18(2,3)21/h4-9,21H,12H2,1-3H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=30.7975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.421 g/mol  logS: -5.0861  SlogP: 3.37533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393809  Sterimol/B1: 2.08222  Sterimol/B2: 3.61287  Sterimol/B3: 3.62493
  Sterimol/B4: 8.57399  Sterimol/L: 18.3739 
 
 Surface and Volume Properties
  Accessible surface: 628.75  Positive charged surface: 349.21  Negative charged surface: 279.54  Volume: 313.125
  Hydrophobic surface: 489.207  Hydrophilic surface: 139.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.