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PUBCHEM-ZINC06482497

 MMsINC code: MMs03758852
Type: Ionized
Formula: C6H15N2O2S+
SMILES:   S(CC(N)C(OC)=O)CC[NH3+]
InChI:   InChI=1/C6H14N2O2S/c1-10-6(9)5(8)4-11-3-2-7/h5H,2-4,7-8H2,1H3/p+1/t5-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.264 g/mol  logS: -0.34892  SlogP: -1.5382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389  Sterimol/B1: 2.5173  Sterimol/B2: 2.67745  Sterimol/B3: 2.82373
  Sterimol/B4: 6.12516  Sterimol/L: 13.3641 
 
 Surface and Volume Properties
  Accessible surface: 406.616  Positive charged surface: 335.475  Negative charged surface: 71.1419  Volume: 174.25
  Hydrophobic surface: 206.143  Hydrophilic surface: 200.473
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03758851
PUBCHEM-ZINC06482497