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ASINEX-ZINC00303254

 MMsINC code: MMs00114384
Type: Neutral
Formula: C9H11NO3S
SMILES:   s1c(C)c(C)c(C(O)=O)c1NC(=O)C
InChI:   InChI=1/C9H11NO3S/c1-4-5(2)14-8(10-6(3)11)7(4)9(12)13/h1-3H3,(H,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=40.0201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.257 g/mol  logS: -2.0026  SlogP: 2.02154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412534  Sterimol/B1: 2.82225  Sterimol/B2: 2.91472  Sterimol/B3: 4.2287
  Sterimol/B4: 5.45628  Sterimol/L: 11.6305 
 
 Surface and Volume Properties
  Accessible surface: 408.142  Positive charged surface: 222.221  Negative charged surface: 185.921  Volume: 191.125
  Hydrophobic surface: 277.083  Hydrophilic surface: 131.059
 
 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


MMs00114385
ASINEX-ZINC00303254