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PUBCHEM-ZINC05167458

 MMsINC code: MMs03219694
Type: Neutral
Formula: C11H13NO5S
SMILES:   S(CC(NC(=O)C)C(O)=O)c1cccc(O)c1O
InChI:   InChI=1/C11H13NO5S/c1-6(13)12-7(11(16)17)5-18-9-4-2-3-8(14)10(9)15/h2-4,7,14-15H,5H2,1H3,(H,12,13)(H,16,17)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=56.3248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.293 g/mol  logS: -1.85815  SlogP: 0.7792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047877  Sterimol/B1: 2.24932  Sterimol/B2: 2.4738  Sterimol/B3: 3.6611
  Sterimol/B4: 7.4664  Sterimol/L: 13.6561 
 
 Surface and Volume Properties
  Accessible surface: 489.384  Positive charged surface: 284.863  Negative charged surface: 204.521  Volume: 232.375
  Hydrophobic surface: 242.689  Hydrophilic surface: 246.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03219695
PUBCHEM-ZINC05167458