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ASINEX-ZINC01782156

 MMsINC code: MMs00257319
Type: Neutral
Formula: C10H13NO4S
SMILES:   S(CCC(NC(=O)c1occc1)C(O)=O)C
InChI:   InChI=1/C10H13NO4S/c1-16-6-4-7(10(13)14)11-9(12)8-3-2-5-15-8/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=28.8131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.283 g/mol  logS: -2.47207  SlogP: 1.2157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0863708  Sterimol/B1: 2.1091  Sterimol/B2: 3.16818  Sterimol/B3: 3.43491
  Sterimol/B4: 8.7311  Sterimol/L: 13.5038 
 
 Surface and Volume Properties
  Accessible surface: 465.116  Positive charged surface: 249.478  Negative charged surface: 215.638  Volume: 218.375
  Hydrophobic surface: 293.578  Hydrophilic surface: 171.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00257320
ASINEX-ZINC01782156