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NCID-ZINC01732472

 MMsINC code: MMs02355208
Type: Neutral
Formula: C8H17NO2S
SMILES:   S(=O)(=O)(N1CCCCC1)CCC
InChI:   InChI=1/C8H17NO2S/c1-2-8-12(10,11)9-6-4-3-5-7-9/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.37091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.295 g/mol  logS: -0.75771  SlogP: 1.2121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973642  Sterimol/B1: 2.42717  Sterimol/B2: 3.62412  Sterimol/B3: 3.62594
  Sterimol/B4: 4.06829  Sterimol/L: 12.9659 
 
 Surface and Volume Properties
  Accessible surface: 392.343  Positive charged surface: 285.12  Negative charged surface: 107.223  Volume: 185.75
  Hydrophobic surface: 317.323  Hydrophilic surface: 75.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.