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PUBCHEM-ZINC05501381

 MMsINC code: MMs03288844
Type: Neutral
Formula: C6H17N2O3PS
SMILES:   S(P(O)(O)=O)CC(N)CCCCN
InChI:   InChI=1/C6H17N2O3PS/c7-4-2-1-3-6(8)5-13-12(9,10)11/h6H,1-5,7-8H2,(H2,9,10,11)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=-56.405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.253 g/mol  logS: -0.01285  SlogP: -0.8016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957833  Sterimol/B1: 2.85786  Sterimol/B2: 3.40859  Sterimol/B3: 3.44976
  Sterimol/B4: 3.91694  Sterimol/L: 14.5208 
 
 Surface and Volume Properties
  Accessible surface: 442.934  Positive charged surface: 300.191  Negative charged surface: 142.743  Volume: 201.75
  Hydrophobic surface: 159.364  Hydrophilic surface: 283.57
 
 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


MMs03288845
PUBCHEM-ZINC05501381