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NCID-ZINC04777682

 MMsINC code: MMs02404898
Type: Neutral
Formula: C12H15NO5S
SMILES:   s1c2c(nc1C(O)C(O)C(O)C(O)CO)cccc2
InChI:   InChI=1/C12H15NO5S/c14-5-7(15)9(16)10(17)11(18)12-13-6-3-1-2-4-8(6)19-12/h1-4,7,9-11,14-18H,5H2/t7-,9-,10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=99.2625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.32 g/mol  logS: -0.86267  SlogP: -0.4998  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566627  Sterimol/B1: 2.68011  Sterimol/B2: 3.0243  Sterimol/B3: 3.46847
  Sterimol/B4: 4.79856  Sterimol/L: 16.2807 
 
 Surface and Volume Properties
  Accessible surface: 490.058  Positive charged surface: 293.989  Negative charged surface: 196.069  Volume: 245.875
  Hydrophobic surface: 292.326  Hydrophilic surface: 197.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.