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ASINEX-ZINC00178470

 MMsINC code: MMs00085570
Type: Neutral
Formula: C18H19NO4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)Cc1ccccc1
InChI:   InChI=1/C18H19NO4S/c1-18(2)9-12-13(10-23-18)24-16(15(12)17(21)22)19-14(20)8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,19,20)(H,21,22)

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Potential Energy
Epot(MMFF94)=95.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -4.45816  SlogP: 3.74514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574858  Sterimol/B1: 3.11049  Sterimol/B2: 3.96562  Sterimol/B3: 4.12268
  Sterimol/B4: 5.93994  Sterimol/L: 17.3483 
 
 Surface and Volume Properties
  Accessible surface: 585.97  Positive charged surface: 353.952  Negative charged surface: 232.018  Volume: 315.875
  Hydrophobic surface: 411.28  Hydrophilic surface: 174.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00085571
ASINEX-ZINC00178470