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PUBCHEM-ZINC01855949

 MMsINC code: MMs02828234
Type: Ionized
Formula: C16H25O3S-
SMILES:   S(=O)(=O)([O-])c1ccc(cc1)C(CCCCC)CCCC
InChI:   InChI=1/C16H26O3S/c1-3-5-7-9-14(8-6-4-2)15-10-12-16(13-11-15)20(17,18)19/h10-14H,3-9H2,1-2H3,(H,17,18,19)/p-1/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=32.1989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.439 g/mol  logS: -6.61737  SlogP: 4.4448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097444  Sterimol/B1: 3.60295  Sterimol/B2: 3.82806  Sterimol/B3: 4.10795
  Sterimol/B4: 8.41594  Sterimol/L: 15.8219 
 
 Surface and Volume Properties
  Accessible surface: 588.736  Positive charged surface: 367.659  Negative charged surface: 221.077  Volume: 303.625
  Hydrophobic surface: 431.199  Hydrophilic surface: 157.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs02828233
PUBCHEM-ZINC01855949