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NCID-ZINC01719966

 MMsINC code: MMs02344974
Type: Neutral
Formula: C4H12NO2PS
SMILES:   S(P(OC(C)C)(=O)N)C
InChI:   InChI=1/C4H12NO2PS/c1-4(2)7-8(5,6)9-3/h4H,1-3H3,(H2,5,6)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-34.8492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.185 g/mol  logS: -1.20096  SlogP: 0.771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147303  Sterimol/B1: 2.48326  Sterimol/B2: 3.04304  Sterimol/B3: 3.99559
  Sterimol/B4: 4.12813  Sterimol/L: 10.4772 
 
 Surface and Volume Properties
  Accessible surface: 356.437  Positive charged surface: 207.843  Negative charged surface: 148.594  Volume: 151.125
  Hydrophobic surface: 186.854  Hydrophilic surface: 169.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.