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PUBCHEM-ZINC02030133

 MMsINC code: MMs02858813
Type: Neutral
Formula: C9H19N3O6S
SMILES:   S(=O)(=O)(NNC(OC(C)(C)C)=O)CCC(N)C(O)=O
InChI:   InChI=1/C9H19N3O6S/c1-9(2,3)18-8(15)11-12-19(16,17)5-4-6(10)7(13)14/h6,12H,4-5,10H2,1-3H3,(H,11,15)(H,13,14)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=65.7666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.332 g/mol  logS: -0.91355  SlogP: -0.8525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06679  Sterimol/B1: 2.29985  Sterimol/B2: 3.12786  Sterimol/B3: 4.7652
  Sterimol/B4: 5.01615  Sterimol/L: 16.2005 
 
 Surface and Volume Properties
  Accessible surface: 532.246  Positive charged surface: 328.119  Negative charged surface: 204.127  Volume: 251.625
  Hydrophobic surface: 196.891  Hydrophilic surface: 335.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.