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PUBCHEM-ZINC05113783

 MMsINC code: MMs03201925
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)=56.6796 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: 0.354242  Sterimol/B1: 3.94427  Sterimol/B2: 4.45293  Sterimol/B3: 4.8888
  Sterimol/B4: 5.49733  Sterimol/L: 11.2228 
 
 Surface and Volume Properties
  Accessible surface: 490.383  Positive charged surface: 360.993  Negative charged surface: 129.39  Volume: 243
  Hydrophobic surface: 149.061  Hydrophilic surface: 341.322
 
 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


MMs03201926
PUBCHEM-ZINC05113783