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APOLLO-ZINC02169529

 MMsINC code: MMs00050985
Type: Neutral
Formula: C16H22N2O2S
SMILES:   S(=O)(=O)(NCCCCCCN)c1c2c(ccc1)cccc2
InChI:   InChI=1/C16H22N2O2S/c17-12-5-1-2-6-13-18-21(19,20)16-11-7-9-14-8-3-4-10-15(14)16/h3-4,7-11,18H,1-2,5-6,12-13,17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.6294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.43 g/mol  logS: -3.59918  SlogP: 2.6372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110855  Sterimol/B1: 2.46208  Sterimol/B2: 3.80573  Sterimol/B3: 5.29477
  Sterimol/B4: 7.25768  Sterimol/L: 16.3586 
 
 Surface and Volume Properties
  Accessible surface: 576.106  Positive charged surface: 370.22  Negative charged surface: 196.35  Volume: 297.75
  Hydrophobic surface: 434.469  Hydrophilic surface: 141.637
 
 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


MMs00050986
APOLLO-ZINC02169529