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SIAL-ZINC04544604

 MMsINC code: MMs03921842
Type: Neutral
Formula: C13H15NO5S
SMILES:   S=C=Nc1ccc(OC2OC(C)C(O)C(O)C2O)cc1
InChI:   InChI=1/C13H15NO5S/c1-7-10(15)11(16)12(17)13(18-7)19-9-4-2-8(3-5-9)14-6-20/h2-5,7,10-13,15-17H,1H3/t7-,10+,11+,12+,13+/m1/s1

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Potential Energy
Epot(MMFF94)=115.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.331 g/mol  logS: -2.51065  SlogP: 0.6272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0924392  Sterimol/B1: 2.50713  Sterimol/B2: 2.5246  Sterimol/B3: 4.23204
  Sterimol/B4: 6.9591  Sterimol/L: 14.4773 
 
 Surface and Volume Properties
  Accessible surface: 510.758  Positive charged surface: 295.712  Negative charged surface: 215.046  Volume: 259
  Hydrophobic surface: 252.003  Hydrophilic surface: 258.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.