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NCID-ZINC01592119

 MMsINC code: MMs02246686
Type: Ionized
Formula: C13H17O7S-
SMILES:   S(=O)(=O)(C1OC(CO)C(O)C(O)C1[O-])c1ccc(cc1)C
InChI:   InChI=1/C13H17O7S/c1-7-2-4-8(5-3-7)21(18,19)13-12(17)11(16)10(15)9(6-14)20-13/h2-5,9-16H,6H2,1H3/q-1/t9-,10-,11-,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=99.2885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.338 g/mol  logS: -1.43306  SlogP: -0.99318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132885  Sterimol/B1: 2.90822  Sterimol/B2: 3.82673  Sterimol/B3: 5.02101
  Sterimol/B4: 6.15689  Sterimol/L: 13.8968 
 
 Surface and Volume Properties
  Accessible surface: 492.78  Positive charged surface: 276.084  Negative charged surface: 216.696  Volume: 266.75
  Hydrophobic surface: 305.645  Hydrophilic surface: 187.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 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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Parent related molecule:


MMs02246685
NCID-ZINC01592119