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ASINEX-ZINC01381149

 MMsINC code: MMs00252995
Type: Neutral
Formula: C15H21NO3S
SMILES:   s1cccc1C(OC(CC)C(=O)NC1CCCCC1)=O
InChI:   InChI=1/C15H21NO3S/c1-2-12(19-15(18)13-9-6-10-20-13)14(17)16-11-7-4-3-5-8-11/h6,9-12H,2-5,7-8H2,1H3,(H,16,17)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=39.9897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.403 g/mol  logS: -3.74597  SlogP: 3.1324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672255  Sterimol/B1: 2.3116  Sterimol/B2: 3.06592  Sterimol/B3: 4.43783
  Sterimol/B4: 7.32673  Sterimol/L: 17.137 
 
 Surface and Volume Properties
  Accessible surface: 549.959  Positive charged surface: 341.511  Negative charged surface: 208.448  Volume: 283.125
  Hydrophobic surface: 468.434  Hydrophilic surface: 81.525
 
 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.