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ASINEX-ZINC00155625

 MMsINC code: MMs00083123
Type: Neutral
Formula: C13H13NO4S
SMILES:   S(=O)(=O)(NCCC(O)=O)c1cc2c(cc1)cccc2
InChI:   InChI=1/C13H13NO4S/c15-13(16)7-8-14-19(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,14H,7-8H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=10.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.316 g/mol  logS: -2.9785  SlogP: 1.5928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115228  Sterimol/B1: 2.82789  Sterimol/B2: 2.85553  Sterimol/B3: 4.89822
  Sterimol/B4: 6.16855  Sterimol/L: 14.5681 
 
 Surface and Volume Properties
  Accessible surface: 488.3  Positive charged surface: 246.658  Negative charged surface: 230.57  Volume: 242.5
  Hydrophobic surface: 307.73  Hydrophilic surface: 180.57
 
 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


MMs00083124
ASINEX-ZINC00155625