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ENAMINE-ZINC05110629

 MMsINC code: MMs01587314
Type: Neutral
Formula: C16H23NO3S
SMILES:   s1ccc(C)c1C(OCC(=O)NC1CCCC(C)C1C)=O
InChI:   InChI=1/C16H23NO3S/c1-10-5-4-6-13(12(10)3)17-14(18)9-20-16(19)15-11(2)7-8-21-15/h7-8,10,12-13H,4-6,9H2,1-3H3,(H,17,18)/t10-,12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=61.6457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -4.09445  SlogP: 3.15422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589326  Sterimol/B1: 2.97205  Sterimol/B2: 3.17634  Sterimol/B3: 4.43119
  Sterimol/B4: 5.66245  Sterimol/L: 17.2079 
 
 Surface and Volume Properties
  Accessible surface: 570.146  Positive charged surface: 356.584  Negative charged surface: 213.562  Volume: 302.25
  Hydrophobic surface: 465.21  Hydrophilic surface: 104.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.