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PUBCHEM-ZINC05515628

 MMsINC code: MMs03294709
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-/m0/s1

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Potential Energy
Epot(MMFF94)=-59.5975 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: 0.0491726  Sterimol/B1: 2.26562  Sterimol/B2: 2.97524  Sterimol/B3: 3.22758
  Sterimol/B4: 6.19235  Sterimol/L: 14.3679 
 
 Surface and Volume Properties
  Accessible surface: 452.17  Positive charged surface: 310.685  Negative charged surface: 141.484  Volume: 204.625
  Hydrophobic surface: 194.473  Hydrophilic surface: 257.697
 
 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


MMs03294710
PUBCHEM-ZINC05515628