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CHEMSTAR-ZINC04018018

 MMsINC code: MMs01088439
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)=115.457 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: 0.0517901  Sterimol/B1: 2.70955  Sterimol/B2: 3.39631  Sterimol/B3: 4.14047
  Sterimol/B4: 5.78364  Sterimol/L: 16.3589 
 
 Surface and Volume Properties
  Accessible surface: 516.595  Positive charged surface: 317.258  Negative charged surface: 199.336  Volume: 271.25
  Hydrophobic surface: 294.905  Hydrophilic surface: 221.69
 
 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.