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PUBCHEM-ZINC06582370

 MMsINC code: MMs03808191
Type: Neutral
Formula: C12H17NO4S
SMILES:   S(=O)(CC1NC(CO)C(O)C1O)c1ccccc1
InChI:   InChI=1/C12H17NO4S/c14-6-9-11(15)12(16)10(13-9)7-18(17)8-4-2-1-3-5-8/h1-5,9-16H,6-7H2/t9-,10+,11-,12-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=83.1938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.337 g/mol  logS: -0.98321  SlogP: -1.1513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881595  Sterimol/B1: 3.06238  Sterimol/B2: 4.34823  Sterimol/B3: 4.45778
  Sterimol/B4: 4.79927  Sterimol/L: 14.3883 
 
 Surface and Volume Properties
  Accessible surface: 492.468  Positive charged surface: 329.674  Negative charged surface: 162.794  Volume: 245.75
  Hydrophobic surface: 303.759  Hydrophilic surface: 188.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.