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ASINEX-ZINC04226933

 MMsINC code: MMs00319290
Type: Neutral
Formula: C6H13NO3S
SMILES:   S1(=O)(=O)CC(NCC)C(O)C1
InChI:   InChI=1/C6H13NO3S/c1-2-7-5-3-11(9,10)4-6(5)8/h5-8H,2-4H2,1H3/t5-,6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.24 g/mol  logS: 0.25784  SlogP: -1.2462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115035  Sterimol/B1: 3.06594  Sterimol/B2: 3.15033  Sterimol/B3: 3.85369
  Sterimol/B4: 4.27766  Sterimol/L: 10.7323 
 
 Surface and Volume Properties
  Accessible surface: 356.96  Positive charged surface: 229.072  Negative charged surface: 127.888  Volume: 156.625
  Hydrophobic surface: 199.578  Hydrophilic surface: 157.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00319291
ASINEX-ZINC04226933