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PUBCHEM-ZINC05613962

 MMsINC code: MMs03324754
Type: Ionized
Formula: C15H25N2O4S+
SMILES:   S(=O)(=O)(N1CC[NH+](CC1)C(C)C)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C15H24N2O4S/c1-12(2)16-7-9-17(10-8-16)22(18,19)13-5-6-14(20-3)15(11-13)21-4/h5-6,11-12H,7-10H2,1-4H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.441 g/mol  logS: -2.07596  SlogP: 0.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147158  Sterimol/B1: 2.12509  Sterimol/B2: 3.14496  Sterimol/B3: 6.27025
  Sterimol/B4: 6.9374  Sterimol/L: 15.2723 
 
 Surface and Volume Properties
  Accessible surface: 569.271  Positive charged surface: 433.286  Negative charged surface: 135.986  Volume: 316.5
  Hydrophobic surface: 438.452  Hydrophilic surface: 130.819
 
 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:


MMs03324753
PUBCHEM-ZINC05613962