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NCID-ZINC01584383

 MMsINC code: MMs02241066
Type: Neutral
Formula: C4H13NO2PS+
SMILES:   S(CCC([PH](O)=O)[NH3+])C
InChI:   InChI=1/C4H12NO2PS/c1-9-3-2-4(5)8(6)7/h4,8H,2-3,5H2,1H3,(H,6,7)/p+1/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=1.43185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.193 g/mol  logS: -0.36432  SlogP: -1.2957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0859953  Sterimol/B1: 2.89947  Sterimol/B2: 3.4522  Sterimol/B3: 3.56031
  Sterimol/B4: 3.77396  Sterimol/L: 11.311 
 
 Surface and Volume Properties
  Accessible surface: 360.131  Positive charged surface: 221.738  Negative charged surface: 138.393  Volume: 152.5
  Hydrophobic surface: 172.639  Hydrophilic surface: 187.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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.