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NCID-ZINC04963953

 MMsINC code: MMs02420607
Type: Neutral
Formula: C2H8NO2PS
SMILES:   S=P(OC)(OC)N
InChI:   InChI=1/C2H8NO2PS/c1-4-6(3,7)5-2/h1-2H3,(H2,3,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-26.0305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.131 g/mol  logS: -0.95058  SlogP: 0.4624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131276  Sterimol/B1: 2.22984  Sterimol/B2: 3.24293  Sterimol/B3: 3.5775
  Sterimol/B4: 4.53724  Sterimol/L: 9.65059 
 
 Surface and Volume Properties
  Accessible surface: 296.373  Positive charged surface: 203.217  Negative charged surface: 93.1558  Volume: 115.625
  Hydrophobic surface: 163.637  Hydrophilic surface: 132.736
 
 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.