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ASINEX-ZINC01381115

 MMsINC code: MMs00252967
Type: Neutral
Formula: C16H23NO3S
SMILES:   s1cccc1C(OC(C(C)C)C(=O)NC1CCCCC1)=O
InChI:   InChI=1/C16H23NO3S/c1-11(2)14(20-16(19)13-9-6-10-21-13)15(18)17-12-7-4-3-5-8-12/h6,9-12,14H,3-5,7-8H2,1-2H3,(H,17,18)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=44.5261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.43 g/mol  logS: -3.94774  SlogP: 3.3784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0930504  Sterimol/B1: 2.0721  Sterimol/B2: 3.42107  Sterimol/B3: 5.56915
  Sterimol/B4: 6.22805  Sterimol/L: 17.0849 
 
 Surface and Volume Properties
  Accessible surface: 562.519  Positive charged surface: 348.206  Negative charged surface: 214.313  Volume: 301.125
  Hydrophobic surface: 468.009  Hydrophilic surface: 94.51
 
 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.