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PUBCHEM-ZINC01846647

 MMsINC code: MMs02824237
Type: Ionized
Formula: C8H21NO3PS+
SMILES:   S(P(OCC)(OCC)=O)CC[NH+](C)C
InChI:   InChI=1/C8H20NO3PS/c1-5-11-13(10,12-6-2)14-8-7-9(3)4/h5-8H2,1-4H3/p+1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=-9.40978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.3 g/mol  logS: -1.2431  SlogP: -0.025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0925204  Sterimol/B1: 2.23512  Sterimol/B2: 3.4878  Sterimol/B3: 3.68908
  Sterimol/B4: 7.69419  Sterimol/L: 13.7261 
 
 Surface and Volume Properties
  Accessible surface: 493.555  Positive charged surface: 384.896  Negative charged surface: 108.659  Volume: 237.5
  Hydrophobic surface: 330.587  Hydrophilic surface: 162.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02824236
PUBCHEM-ZINC01846647