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ENAMINE-ZINC05110480

 MMsINC code: MMs01587277
Type: Neutral
Formula: C17H23NO3S
SMILES:   s1ccc(C)c1C(OC(C(=O)NCCC=1CCCCC=1)C)=O
InChI:   InChI=1/C17H23NO3S/c1-12-9-11-22-15(12)17(20)21-13(2)16(19)18-10-8-14-6-4-3-5-7-14/h6,9,11,13H,3-5,7-8,10H2,1-2H3,(H,18,19)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=49.1988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.441 g/mol  logS: -4.20088  SlogP: 3.60852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469533  Sterimol/B1: 2.44563  Sterimol/B2: 4.00942  Sterimol/B3: 4.84347
  Sterimol/B4: 5.11442  Sterimol/L: 19.1774 
 
 Surface and Volume Properties
  Accessible surface: 613.962  Positive charged surface: 386.883  Negative charged surface: 227.078  Volume: 315.25
  Hydrophobic surface: 516.19  Hydrophilic surface: 97.772
 
 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.