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ASINEX-ZINC04343272

 MMsINC code: MMs00326339
Type: Neutral
Formula: C9H19NO2S
SMILES:   S(=O)(=O)(CCN1CCCCC1)CC
InChI:   InChI=1/C9H19NO2S/c1-2-13(11,12)9-8-10-6-4-3-5-7-10/h2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.27851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.322 g/mol  logS: -0.68096  SlogP: 0.907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060209  Sterimol/B1: 3.10396  Sterimol/B2: 3.53304  Sterimol/B3: 3.77099
  Sterimol/B4: 3.93773  Sterimol/L: 13.9065 
 
 Surface and Volume Properties
  Accessible surface: 425.448  Positive charged surface: 310.012  Negative charged surface: 115.437  Volume: 203.375
  Hydrophobic surface: 341.644  Hydrophilic surface: 83.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00326340
ASINEX-ZINC04343272