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PUBCHEM-ZINC06121027

 MMsINC code: MMs03548714
Type: Neutral
Formula: C6H15NO2S
SMILES:   S(=O)(=O)(NC(CC)C)CC
InChI:   InChI=1/C6H15NO2S/c1-4-6(3)7-10(8,9)5-2/h6-7H,4-5H2,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-15.5087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.257 g/mol  logS: -0.5824  SlogP: 0.7242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162611  Sterimol/B1: 2.28525  Sterimol/B2: 2.83884  Sterimol/B3: 3.86253
  Sterimol/B4: 6.0777  Sterimol/L: 9.86234 
 
 Surface and Volume Properties
  Accessible surface: 352.903  Positive charged surface: 223.196  Negative charged surface: 129.707  Volume: 161.25
  Hydrophobic surface: 213.856  Hydrophilic surface: 139.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.