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PUBCHEM-ZINC00380239

 MMsINC code: MMs02667608
Type: Neutral
Formula: C13H20N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C)c1ccc(OCC)cc1
InChI:   InChI=1/C13H20N2O3S/c1-3-18-12-4-6-13(7-5-12)19(16,17)15-10-8-14(2)9-11-15/h4-7H,3,8-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.0182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.38 g/mol  logS: -1.72276  SlogP: 1.0214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0659516  Sterimol/B1: 2.54182  Sterimol/B2: 3.33592  Sterimol/B3: 4.66659
  Sterimol/B4: 5.43954  Sterimol/L: 16.4903 
 
 Surface and Volume Properties
  Accessible surface: 514.573  Positive charged surface: 373.935  Negative charged surface: 140.637  Volume: 268.5
  Hydrophobic surface: 427.517  Hydrophilic surface: 87.056
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02667609
PUBCHEM-ZINC00380239