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NCID-ZINC03796266

 MMsINC code: MMs02381024
Type: Ionized
Formula: C3H11NO4PS+
SMILES:   S(P(O)(O)=O)CC(O)C[NH3+]
InChI:   InChI=1/C3H10NO4PS/c4-1-3(5)2-10-9(6,7)8/h3,5H,1-2,4H2,(H2,6,7,8)/p+1/t3-/m1/s1

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Potential Energy
Epot(MMFF94)=-70.6154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.164 g/mol  logS: 0.51075  SlogP: -2.6551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848091  Sterimol/B1: 3.02908  Sterimol/B2: 3.21076  Sterimol/B3: 3.21899
  Sterimol/B4: 3.70349  Sterimol/L: 10.9772 
 
 Surface and Volume Properties
  Accessible surface: 350.01  Positive charged surface: 231.527  Negative charged surface: 118.483  Volume: 145.875
  Hydrophobic surface: 88.6964  Hydrophilic surface: 261.3136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02381023
NCID-ZINC03796266