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PUBCHEM-ZINC05113782

 MMsINC code: MMs03201924
Type: Ionized
Formula: C9H20N3O5S+
SMILES:   S(\C(=N/C1OC(CO)C(O)C(O)C1O)\N)CC[NH3+]
InChI:   InChI=1/C9H19N3O5S/c10-1-2-18-9(11)12-8-7(16)6(15)5(14)4(3-13)17-8/h4-8,13-16H,1-3,10H2,(H2,11,12)/p+1/t4-,5-,6+,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=30.4442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.341 g/mol  logS: -0.04073  SlogP: -3.9239  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.089632  Sterimol/B1: 3.41268  Sterimol/B2: 3.46491  Sterimol/B3: 4.51183
  Sterimol/B4: 5.22586  Sterimol/L: 14.2662 
 
 Surface and Volume Properties
  Accessible surface: 496.201  Positive charged surface: 373.178  Negative charged surface: 123.022  Volume: 246.25
  Hydrophobic surface: 176.071  Hydrophilic surface: 320.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03201923
PUBCHEM-ZINC05113782