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PUBCHEM-ZINC06563929

 MMsINC code: MMs03797985
Type: Ionized
Formula: C17H31N2O4S+
SMILES:   S(=O)(=O)(N(CC[NH+](C(C)C)C(C)C)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C17H30N2O4S/c1-13(2)19(14(3)4)11-10-18(5)24(20,21)15-8-9-16(22-6)17(12-15)23-7/h8-9,12-14H,10-11H2,1-7H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.511 g/mol  logS: -2.58154  SlogP: 1.026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258563  Sterimol/B1: 4.10296  Sterimol/B2: 5.05442  Sterimol/B3: 5.25219
  Sterimol/B4: 5.80062  Sterimol/L: 14.5399 
 
 Surface and Volume Properties
  Accessible surface: 592.646  Positive charged surface: 440.756  Negative charged surface: 151.89  Volume: 362
  Hydrophobic surface: 457.182  Hydrophilic surface: 135.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs03797984
PUBCHEM-ZINC06563929