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PUBCHEM-ZINC05592405

 MMsINC code: MMs03316512
Type: Ionized
Formula: C17H20NO4S-
SMILES:   s1c(nc(C)c1C(=O)[O-])-c1cc(OC)c(OCCCCC)cc1
InChI:   InChI=1/C17H21NO4S/c1-4-5-6-9-22-13-8-7-12(10-14(13)21-3)16-18-11(2)15(23-16)17(19)20/h7-8,10H,4-6,9H2,1-3H3,(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=56.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.416 g/mol  logS: -5.29651  SlogP: 3.05962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104753  Sterimol/B1: 2.3783  Sterimol/B2: 2.4276  Sterimol/B3: 3.61622
  Sterimol/B4: 7.70386  Sterimol/L: 20.4327 
 
 Surface and Volume Properties
  Accessible surface: 626.513  Positive charged surface: 414.465  Negative charged surface: 212.047  Volume: 319.375
  Hydrophobic surface: 495.885  Hydrophilic surface: 130.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03316511
PUBCHEM-ZINC05592405