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ASINEX-ZINC00559560

 MMsINC code: MMs00139582
Type: Neutral
Formula: C14H17NO2S
SMILES:   s1cccc1-c1n(CCC)c(cc1)CCC(O)=O
InChI:   InChI=1/C14H17NO2S/c1-2-9-15-11(6-8-14(16)17)5-7-12(15)13-4-3-10-18-13/h3-5,7,10H,2,6,8-9H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=27.2903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.361 g/mol  logS: -2.33453  SlogP: 3.91017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605045  Sterimol/B1: 2.06668  Sterimol/B2: 2.84329  Sterimol/B3: 3.10789
  Sterimol/B4: 8.19261  Sterimol/L: 14.9651 
 
 Surface and Volume Properties
  Accessible surface: 479.749  Positive charged surface: 274.205  Negative charged surface: 205.544  Volume: 257.75
  Hydrophobic surface: 355.559  Hydrophilic surface: 124.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00139583
ASINEX-ZINC00559560