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CHEMBRIDGE-ZINC00225808

 MMsINC code: MMs00596634
Type: Neutral
Formula: C5H14NO2PS
SMILES:   S=P(OCC)(OCC)NC
InChI:   InChI=1/C5H14NO2PS/c1-4-7-9(10,6-3)8-5-2/h4-5H2,1-3H3,(H,6,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-24.6898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.212 g/mol  logS: -1.21637  SlogP: 1.5033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137328  Sterimol/B1: 2.58394  Sterimol/B2: 2.62867  Sterimol/B3: 5.47402
  Sterimol/B4: 5.49058  Sterimol/L: 12.2255 
 
 Surface and Volume Properties
  Accessible surface: 387.3  Positive charged surface: 258.437  Negative charged surface: 128.863  Volume: 171.375
  Hydrophobic surface: 242.486  Hydrophilic surface: 144.814
 
 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.