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ASINEX-ZINC00084444

 MMsINC code: MMs00071960
Type: Neutral
Formula: C12H11NO4S
SMILES:   S(=O)(=O)(NCC(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C12H11NO4S/c14-12(15)8-13-18(16,17)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,13H,8H2,(H,14,15)

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Potential Energy
Epot(MMFF94)=25.5346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.289 g/mol  logS: -3.09658  SlogP: 1.2027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123614  Sterimol/B1: 2.80611  Sterimol/B2: 3.55234  Sterimol/B3: 4.82221
  Sterimol/B4: 5.10461  Sterimol/L: 13.826 
 
 Surface and Volume Properties
  Accessible surface: 456.963  Positive charged surface: 219.13  Negative charged surface: 226.762  Volume: 226.625
  Hydrophobic surface: 271.301  Hydrophilic surface: 185.662
 
 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


MMs00071961
ASINEX-ZINC00084444