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ENAMINE-ZINC05579025

 MMsINC code: MMs01625752
Type: Neutral
Formula: C15H17NO3S
SMILES:   s1cccc1C(NC(=O)COc1ccc(OC)cc1)C
InChI:   InChI=1/C15H17NO3S/c1-11(14-4-3-9-20-14)16-15(17)10-19-13-7-5-12(18-2)6-8-13/h3-9,11H,10H2,1-2H3,(H,16,17)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=62.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.371 g/mol  logS: -3.55999  SlogP: 3.1084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336028  Sterimol/B1: 2.32517  Sterimol/B2: 2.78235  Sterimol/B3: 4.47349
  Sterimol/B4: 6.34017  Sterimol/L: 18.0852 
 
 Surface and Volume Properties
  Accessible surface: 554.629  Positive charged surface: 334.097  Negative charged surface: 220.532  Volume: 277.125
  Hydrophobic surface: 474.425  Hydrophilic surface: 80.204
 
 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.