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PUBCHEM-ZINC05113782

 MMsINC code: MMs03201923
Type: Neutral
Formula: C9H19N3O5S
SMILES:   S(\C(=N/C1OC(CO)C(O)C(O)C1O)\N)CCN
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)/t4-,5-,6+,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=54.7204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.333 g/mol  logS: -0.06512  SlogP: -3.2071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174192  Sterimol/B1: 3.4105  Sterimol/B2: 4.91188  Sterimol/B3: 5.18074
  Sterimol/B4: 5.31342  Sterimol/L: 13.8505 
 
 Surface and Volume Properties
  Accessible surface: 509.637  Positive charged surface: 377.07  Negative charged surface: 132.567  Volume: 243.375
  Hydrophobic surface: 172.125  Hydrophilic surface: 337.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03201924
PUBCHEM-ZINC05113782