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PUBCHEM-ZINC05510505

 MMsINC code: MMs03291854
Type: Ionized
Formula: C8H16N3O5S-
SMILES:   S=C(NC)NNC1(OC(CO)C(O)C1[O-])CO
InChI:   InChI=1/C8H16N3O5S/c1-9-7(17)10-11-8(3-13)6(15)5(14)4(2-12)16-8/h4-6,11-14H,2-3H2,1H3,(H2,9,10,17)/q-1/t4-,5+,6+,8+/m0/s1

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Potential Energy
Epot(MMFF94)=42.9347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.298 g/mol  logS: 0.05451  SlogP: -3.1754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118948  Sterimol/B1: 3.11532  Sterimol/B2: 3.44872  Sterimol/B3: 3.99496
  Sterimol/B4: 5.55154  Sterimol/L: 13.1772 
 
 Surface and Volume Properties
  Accessible surface: 452.609  Positive charged surface: 288.067  Negative charged surface: 164.542  Volume: 224.5
  Hydrophobic surface: 212.999  Hydrophilic surface: 239.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 1  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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MMs03291853
PUBCHEM-ZINC05510505