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ASINEX-ZINC04992602

 MMsINC code: MMs00424694
Type: Neutral
Formula: C10H11NO4S
SMILES:   s1c(C(=O)C)c(C)c(C(O)=O)c1NC(=O)C
InChI:   InChI=1/C10H11NO4S/c1-4-7(10(14)15)9(11-6(3)13)16-8(4)5(2)12/h1-3H3,(H,11,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=53.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -2.1544  SlogP: 1.91572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382763  Sterimol/B1: 2.86049  Sterimol/B2: 2.8786  Sterimol/B3: 3.38308
  Sterimol/B4: 6.40121  Sterimol/L: 11.9836 
 
 Surface and Volume Properties
  Accessible surface: 431.643  Positive charged surface: 230.264  Negative charged surface: 201.379  Volume: 206
  Hydrophobic surface: 269.978  Hydrophilic surface: 161.665
 
 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


MMs00424695
ASINEX-ZINC04992602