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NCID-ZINC01719981

 MMsINC code: MMs02344989
Type: Neutral
Formula: C4H12NO2PS
SMILES:   S=P(OCC)(OCC)N
InChI:   InChI=1/C4H12NO2PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H2,5,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-30.6028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.185 g/mol  logS: -1.605  SlogP: 1.2426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884661  Sterimol/B1: 2.16025  Sterimol/B2: 2.67015  Sterimol/B3: 4.75633
  Sterimol/B4: 4.83211  Sterimol/L: 12.2247 
 
 Surface and Volume Properties
  Accessible surface: 370.336  Positive charged surface: 233.799  Negative charged surface: 136.537  Volume: 152.75
  Hydrophobic surface: 193.013  Hydrophilic surface: 177.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.