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CHEMDIV-ZINC03136105

 MMsINC code: MMs00909984
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)=140.474 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: 0.152945  Sterimol/B1: 3.584  Sterimol/B2: 3.90555  Sterimol/B3: 4.65474
  Sterimol/B4: 6.91219  Sterimol/L: 13.8296 
 
 Surface and Volume Properties
  Accessible surface: 529.6  Positive charged surface: 336.279  Negative charged surface: 193.321  Volume: 277.625
  Hydrophobic surface: 293.04  Hydrophilic surface: 236.56
 
 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


MMs00909985
CHEMDIV-ZINC03136105