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CHEMSTAR-ZINC04018020

 MMsINC code: MMs01088441
Type: Neutral
Formula: C13H18N2O4S
SMILES:   S1C(=NNC1C(O)C(O)C(O)C(O)C)c1ccccc1
InChI:   InChI=1/C13H18N2O4S/c1-7(16)9(17)10(18)11(19)13-15-14-12(20-13)8-5-3-2-4-6-8/h2-7,9-11,13,15-19H,1H3/t7-,9-,10+,11+,13-/m1/s1

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Potential Energy
Epot(MMFF94)=113.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.363 g/mol  logS: -2.07631  SlogP: -0.5258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446133  Sterimol/B1: 2.41155  Sterimol/B2: 3.33726  Sterimol/B3: 4.2289
  Sterimol/B4: 5.74638  Sterimol/L: 16.5224 
 
 Surface and Volume Properties
  Accessible surface: 519.331  Positive charged surface: 312.799  Negative charged surface: 206.532  Volume: 269.75
  Hydrophobic surface: 289.943  Hydrophilic surface: 229.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.