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CHEMDIV-ZINC04018025

 MMsINC code: MMs00922877
Type: Neutral
Formula: C13H18N2O5S
SMILES:   S1C(=NNC1(C(O)C(O)C(O)CO)CO)c1ccccc1
InChI:   InChI=1/C13H18N2O5S/c16-6-9(18)10(19)11(20)13(7-17)15-14-12(21-13)8-4-2-1-3-5-8/h1-5,9-11,15-20H,6-7H2/t9-,10-,11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=145.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.362 g/mol  logS: -1.72179  SlogP: -1.5518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161508  Sterimol/B1: 3.56339  Sterimol/B2: 4.12757  Sterimol/B3: 4.73019
  Sterimol/B4: 6.8112  Sterimol/L: 13.6554 
 
 Surface and Volume Properties
  Accessible surface: 526.754  Positive charged surface: 346.077  Negative charged surface: 180.677  Volume: 276.25
  Hydrophobic surface: 298.264  Hydrophilic surface: 228.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00922878
CHEMDIV-ZINC04018025