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NCID-ZINC01732387

 MMsINC code: MMs02355153
Type: Neutral
Formula: C7H17NO2S
SMILES:   S(=O)(=O)(N(CC)CC)CCC
InChI:   InChI=1/C7H17NO2S/c1-4-7-11(9,10)8(5-2)6-3/h4-7H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.2749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.284 g/mol  logS: -0.65798  SlogP: 1.068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137425  Sterimol/B1: 2.54834  Sterimol/B2: 3.78782  Sterimol/B3: 4.48606
  Sterimol/B4: 4.89621  Sterimol/L: 11.653 
 
 Surface and Volume Properties
  Accessible surface: 382.374  Positive charged surface: 259.557  Negative charged surface: 122.817  Volume: 178.25
  Hydrophobic surface: 265.446  Hydrophilic surface: 116.928
 
 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.