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APOLLO-ZINC02149816

 MMsINC code: MMs00050514
Type: Neutral
Formula: C15H20N2O2S
SMILES:   S(=O)(=O)(NCCCCCN)c1c2c(ccc1)cccc2
InChI:   InChI=1/C15H20N2O2S/c16-11-4-1-5-12-17-20(18,19)15-10-6-8-13-7-2-3-9-14(13)15/h2-3,6-10,17H,1,4-5,11-12,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.403 g/mol  logS: -3.39741  SlogP: 2.2471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134381  Sterimol/B1: 2.45244  Sterimol/B2: 3.71767  Sterimol/B3: 5.28095
  Sterimol/B4: 7.22923  Sterimol/L: 15.1834 
 
 Surface and Volume Properties
  Accessible surface: 545.779  Positive charged surface: 342.207  Negative charged surface: 194.035  Volume: 280.625
  Hydrophobic surface: 403.152  Hydrophilic surface: 142.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00050515
APOLLO-ZINC02149816