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ASINEX-ZINC04012995

 MMsINC code: MMs00296280
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5695 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: 0.1192  Sterimol/B1: 2.39239  Sterimol/B2: 3.13406  Sterimol/B3: 3.33037
  Sterimol/B4: 4.78427  Sterimol/L: 11.0309 
 
 Surface and Volume Properties
  Accessible surface: 376.017  Positive charged surface: 270.448  Negative charged surface: 105.569  Volume: 182.25
  Hydrophobic surface: 285.028  Hydrophilic surface: 90.989
 
 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


MMs00296281
ASINEX-ZINC04012995