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ASINEX-ZINC01381131

 MMsINC code: MMs00252982
Type: Neutral
Formula: C17H25NO3S
SMILES:   s1cccc1C(OC(CC(C)C)C(=O)NC1CCCCC1)=O
InChI:   InChI=1/C17H25NO3S/c1-12(2)11-14(21-17(20)15-9-6-10-22-15)16(19)18-13-7-4-3-5-8-13/h6,9-10,12-14H,3-5,7-8,11H2,1-2H3,(H,18,19)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=51.7223 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.457 g/mol  logS: -4.77641  SlogP: 3.7685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901914  Sterimol/B1: 2.11375  Sterimol/B2: 2.57132  Sterimol/B3: 5.00779
  Sterimol/B4: 8.39543  Sterimol/L: 17.1701 
 
 Surface and Volume Properties
  Accessible surface: 591.452  Positive charged surface: 366.685  Negative charged surface: 224.767  Volume: 319.5
  Hydrophobic surface: 494.799  Hydrophilic surface: 96.653
 
 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.