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PUBCHEM-ZINC05532503

 MMsINC code: MMs03300345
Type: Neutral
Formula: C6H17N2O3PS
SMILES:   S(P(O)(O)=O)C(CNCCCN)C
InChI:   InChI=1/C6H17N2O3PS/c1-6(13-12(9,10)11)5-8-4-2-3-7/h6,8H,2-5,7H2,1H3,(H2,9,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-54.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.253 g/mol  logS: -0.0121  SlogP: -0.931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04324  Sterimol/B1: 2.37829  Sterimol/B2: 2.84476  Sterimol/B3: 3.38837
  Sterimol/B4: 6.29985  Sterimol/L: 14.4801 
 
 Surface and Volume Properties
  Accessible surface: 451.513  Positive charged surface: 308.585  Negative charged surface: 142.928  Volume: 203.25
  Hydrophobic surface: 190.48  Hydrophilic surface: 261.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03300346
PUBCHEM-ZINC05532503