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PUBCHEM-ZINC06361546

 MMsINC code: MMs03687039
Type: Neutral
Formula: C8H15N3O5S
SMILES:   S(CC(N)C(O)=O)C1NOC(C1)C(N)C(O)=O
InChI:   InChI=1/C8H15N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h3-6,11H,1-2,9-10H2,(H,12,13)(H,14,15)/t3-,4-,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=61.4629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.29 g/mol  logS: -0.02809  SlogP: -1.837  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0645055  Sterimol/B1: 2.41321  Sterimol/B2: 2.88482  Sterimol/B3: 3.41204
  Sterimol/B4: 5.22228  Sterimol/L: 14.4037 
 
 Surface and Volume Properties
  Accessible surface: 464.047  Positive charged surface: 296.958  Negative charged surface: 167.089  Volume: 221.625
  Hydrophobic surface: 127.987  Hydrophilic surface: 336.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03687040
PUBCHEM-ZINC06361546