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PUBCHEM-ZINC02030255

 MMsINC code: MMs02858817
Type: Neutral
Formula: C10H13NO3S
SMILES:   s1cccc1C(NC(=O)CC)CC(O)=O
InChI:   InChI=1/C10H13NO3S/c1-2-9(12)11-7(6-10(13)14)8-4-3-5-15-8/h3-5,7H,2,6H2,1H3,(H,11,12)(H,13,14)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=5.29399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -1.42457  SlogP: 1.8856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144712  Sterimol/B1: 3.04117  Sterimol/B2: 3.70058  Sterimol/B3: 4.07763
  Sterimol/B4: 7.62509  Sterimol/L: 11.3604 
 
 Surface and Volume Properties
  Accessible surface: 442.252  Positive charged surface: 254.477  Negative charged surface: 187.775  Volume: 207.125
  Hydrophobic surface: 296.706  Hydrophilic surface: 145.546
 
 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


MMs02858818
PUBCHEM-ZINC02030255