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PUBCHEM-ZINC05380173

 MMsINC code: MMs03252409
Type: Neutral
Formula: C8H17NO3S
SMILES:   S(O)(=O)(=O)C(N1CCCCC1)(C)C
InChI:   InChI=1/C8H17NO3S/c1-8(2,13(10,11)12)9-6-4-3-5-7-9/h3-7H2,1-2H3,(H,10,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.294 g/mol  logS: -0.97351  SlogP: 0.5305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212888  Sterimol/B1: 1.969  Sterimol/B2: 3.55386  Sterimol/B3: 4.45089
  Sterimol/B4: 5.38456  Sterimol/L: 11.1159 
 
 Surface and Volume Properties
  Accessible surface: 373.745  Positive charged surface: 247.898  Negative charged surface: 125.846  Volume: 188.875
  Hydrophobic surface: 240.602  Hydrophilic surface: 133.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03252410
PUBCHEM-ZINC05380173