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CHEMDIV-ZINC03913706

 MMsINC code: MMs00921574
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1ccc(C(O)=O)c1C(=O)NC(C)(C)C
InChI:   InChI=1/C10H13NO3S/c1-10(2,3)11-8(12)7-6(9(13)14)4-5-15-7/h4-5H,1-3H3,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=45.3258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.28871  SlogP: 1.9746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869316  Sterimol/B1: 2.43149  Sterimol/B2: 3.37066  Sterimol/B3: 4.79362
  Sterimol/B4: 5.49364  Sterimol/L: 12.1125 
 
 Surface and Volume Properties
  Accessible surface: 417.65  Positive charged surface: 231.657  Negative charged surface: 185.993  Volume: 207.375
  Hydrophobic surface: 264.073  Hydrophilic surface: 153.577
 
 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


MMs00921575
CHEMDIV-ZINC03913706