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PUBCHEM-ZINC05861486

 MMsINC code: MMs03422096
Type: Ionized
Formula: C7H19NO2PS+
SMILES:   S(P(OCC)(=O)C)CC[NH+](C)C
InChI:   InChI=1/C7H18NO2PS/c1-5-10-11(4,9)12-7-6-8(2)3/h5-7H2,1-4H3/p+1/t11-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=3.36113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.274 g/mol  logS: -0.66133  SlogP: -0.3467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114913  Sterimol/B1: 2.22044  Sterimol/B2: 3.6502  Sterimol/B3: 3.84599
  Sterimol/B4: 6.80879  Sterimol/L: 12.3189 
 
 Surface and Volume Properties
  Accessible surface: 452.266  Positive charged surface: 349.292  Negative charged surface: 102.974  Volume: 212.5
  Hydrophobic surface: 291.325  Hydrophilic surface: 160.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03422095
PUBCHEM-ZINC05861486