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PUBCHEM-ZINC05138409

 MMsINC code: MMs03210403
Type: Neutral
Formula: C8H17NO2S
SMILES:   SCC(NC(CCC)C)C(O)=O
InChI:   InChI=1/C8H17NO2S/c1-3-4-6(2)9-7(5-12)8(10)11/h6-7,9,12H,3-5H2,1-2H3,(H,10,11)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -1.71319  SlogP: 1.1476  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.181669  Sterimol/B1: 2.57317  Sterimol/B2: 3.98575  Sterimol/B3: 4.06282
  Sterimol/B4: 4.9956  Sterimol/L: 11.4293 
 
 Surface and Volume Properties
  Accessible surface: 405.68  Positive charged surface: 284.193  Negative charged surface: 121.487  Volume: 192
  Hydrophobic surface: 239.697  Hydrophilic surface: 165.983
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs03210404
PUBCHEM-ZINC05138409