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ASINEX-ZINC00314311

 MMsINC code: MMs00116758
Type: Neutral
Formula: C15H15NO3S
SMILES:   s1cc(-c2ccccc2)c(C(O)=O)c1NC(=O)C(C)C
InChI:   InChI=1/C15H15NO3S/c1-9(2)13(17)16-14-12(15(18)19)11(8-20-14)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,16,17)(H,18,19)

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Potential Energy
Epot(MMFF94)=59.6365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.355 g/mol  logS: -4.35866  SlogP: 3.7078  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482767  Sterimol/B1: 2.48643  Sterimol/B2: 3.67598  Sterimol/B3: 3.8896
  Sterimol/B4: 5.3795  Sterimol/L: 16.2066 
 
 Surface and Volume Properties
  Accessible surface: 513.265  Positive charged surface: 276.233  Negative charged surface: 237.033  Volume: 268.25
  Hydrophobic surface: 370.319  Hydrophilic surface: 142.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00116759
ASINEX-ZINC00314311