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NCID-ZINC01746395

 MMsINC code: MMs02360826
Type: Neutral
Formula: C12H18N2O6S
SMILES:   S=C(N)N1C2C1C(OC(COC(=O)C)C2OC(=O)C)OC
InChI:   InChI=1/C12H18N2O6S/c1-5(15)18-4-7-10(19-6(2)16)8-9(11(17-3)20-7)14(8)12(13)21/h7-11H,4H2,1-3H3,(H2,13,21)/t7-,8-,9+,10-,11+,14?/m1/s1

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Potential Energy
Epot(MMFF94)=66.1477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.35 g/mol  logS: -2.17109  SlogP: -0.8511  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223045  Sterimol/B1: 3.57855  Sterimol/B2: 3.62834  Sterimol/B3: 5.05928
  Sterimol/B4: 8.65139  Sterimol/L: 13.362 
 
 Surface and Volume Properties
  Accessible surface: 551.659  Positive charged surface: 352.028  Negative charged surface: 199.631  Volume: 278.5
  Hydrophobic surface: 337.361  Hydrophilic surface: 214.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.