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ASINEX-ZINC00308705

 MMsINC code: MMs00115499
Type: Neutral
Formula: C14H17NO3S
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C14H17NO3S/c1-11(2)12-5-7-14(8-6-12)19(16,17)15-10-13-4-3-9-18-13/h3-9,11,15H,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=16.7315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.36 g/mol  logS: -4.24669  SlogP: 3.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830514  Sterimol/B1: 2.94524  Sterimol/B2: 4.10188  Sterimol/B3: 4.35792
  Sterimol/B4: 5.16798  Sterimol/L: 16.1543 
 
 Surface and Volume Properties
  Accessible surface: 520.902  Positive charged surface: 276.833  Negative charged surface: 244.069  Volume: 261.75
  Hydrophobic surface: 381.48  Hydrophilic surface: 139.422
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.