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ASINEX-ZINC04901045

 MMsINC code: MMs00398981
Type: Neutral
Formula: C18H21NO3S
SMILES:   s1cccc1C(OC(C(C)C)C(=O)NCCc1ccccc1)=O
InChI:   InChI=1/C18H21NO3S/c1-13(2)16(22-18(21)15-9-6-12-23-15)17(20)19-11-10-14-7-4-3-5-8-14/h3-9,12-13,16H,10-11H2,1-2H3,(H,19,20)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=64.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -4.30597  SlogP: 3.28837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619617  Sterimol/B1: 2.27413  Sterimol/B2: 3.00184  Sterimol/B3: 4.87874
  Sterimol/B4: 6.65427  Sterimol/L: 18.9532 
 
 Surface and Volume Properties
  Accessible surface: 609.727  Positive charged surface: 338.417  Negative charged surface: 271.31  Volume: 324.125
  Hydrophobic surface: 511.696  Hydrophilic surface: 98.031
 
 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.