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PUBCHEM-ZINC04203703

 MMsINC code: MMs03099737
Type: Neutral
Formula: C6H11NO2S
SMILES:   SCC1CNCC1C(O)=O
InChI:   InChI=1/C6H11NO2S/c8-6(9)5-2-7-1-4(5)3-10/h4-5,7,10H,1-3H2,(H,8,9)/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.9072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.225 g/mol  logS: -0.32343  SlogP: -0.1636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.230011  Sterimol/B1: 2.57066  Sterimol/B2: 3.16673  Sterimol/B3: 3.21328
  Sterimol/B4: 6.1937  Sterimol/L: 9.1133 
 
 Surface and Volume Properties
  Accessible surface: 330.748  Positive charged surface: 228.356  Negative charged surface: 102.392  Volume: 144.375
  Hydrophobic surface: 166.422  Hydrophilic surface: 164.326
 
 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: no related molecules available.