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CHEMDIV-ZINC00260975

 MMsINC code: MMs00847441
Type: Ionized
Formula: C16H27N2O3S+
SMILES:   S(=O)(=O)(N1CCC([NH+](C(C)C)C)CC1)c1ccc(OC)cc1
InChI:   InChI=1/C16H26N2O3S/c1-13(2)17(3)14-9-11-18(12-10-14)22(19,20)16-7-5-15(21-4)6-8-16/h5-8,13-14H,9-12H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.6229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.469 g/mol  logS: -2.42912  SlogP: 0.7714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119116  Sterimol/B1: 3.51692  Sterimol/B2: 4.08278  Sterimol/B3: 4.64713
  Sterimol/B4: 5.41828  Sterimol/L: 16.7069 
 
 Surface and Volume Properties
  Accessible surface: 571.6  Positive charged surface: 413.919  Negative charged surface: 157.682  Volume: 325.25
  Hydrophobic surface: 440.185  Hydrophilic surface: 131.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00847440
CHEMDIV-ZINC00260975