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ASINEX-ZINC04012996

 MMsINC code: MMs00296282
Type: Neutral
Formula: C8H15NO3S
SMILES:   S1(=O)(=O)CC(N2CCOCC2)CC1
InChI:   InChI=1/C8H15NO3S/c10-13(11)6-1-8(7-13)9-2-4-12-5-3-9/h8H,1-7H2/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.278 g/mol  logS: -0.24169  SlogP: -0.4943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115081  Sterimol/B1: 2.405  Sterimol/B2: 2.88526  Sterimol/B3: 3.17869
  Sterimol/B4: 4.86314  Sterimol/L: 10.9759 
 
 Surface and Volume Properties
  Accessible surface: 378.476  Positive charged surface: 271.166  Negative charged surface: 107.31  Volume: 180.625
  Hydrophobic surface: 285.6  Hydrophilic surface: 92.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00296283
ASINEX-ZINC04012996