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PUBCHEM-ZINC06046623

 MMsINC code: MMs03512914
Type: Neutral
Formula: C8H18N2O2S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC)CC
InChI:   InChI=1/C8H18N2O2S/c1-3-9-5-7-10(8-6-9)13(11,12)4-2/h3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.31 g/mol  logS: -0.17573  SlogP: -0.0264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759538  Sterimol/B1: 2.59531  Sterimol/B2: 2.72577  Sterimol/B3: 3.84002
  Sterimol/B4: 4.56313  Sterimol/L: 13.7921 
 
 Surface and Volume Properties
  Accessible surface: 412.159  Positive charged surface: 308.081  Negative charged surface: 104.077  Volume: 198.25
  Hydrophobic surface: 311.945  Hydrophilic surface: 100.214
 
 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


MMs03512915
PUBCHEM-ZINC06046623