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ASINEX-ZINC00330649

 MMsINC code: MMs00119515
Type: Neutral
Formula: C12H15NO4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)C
InChI:   InChI=1/C12H15NO4S/c1-6(14)13-10-9(11(15)16)7-4-12(2,3)17-5-8(7)18-10/h4-5H2,1-3H3,(H,13,14)(H,15,16)

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Potential Energy
Epot(MMFF94)=66.7546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.321 g/mol  logS: -2.63615  SlogP: 2.52237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665424  Sterimol/B1: 3.16758  Sterimol/B2: 3.36505  Sterimol/B3: 3.6946
  Sterimol/B4: 5.757  Sterimol/L: 14.2177 
 
 Surface and Volume Properties
  Accessible surface: 467.889  Positive charged surface: 285.073  Negative charged surface: 182.816  Volume: 237.125
  Hydrophobic surface: 278.874  Hydrophilic surface: 189.015
 
 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


MMs00119516
ASINEX-ZINC00330649