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PUBCHEM-ZINC02038781

 MMsINC code: MMs02862495
Type: Ionized
Formula: C18H29O3S-
SMILES:   S(=O)(=O)([O-])c1ccc(cc1)C(CCCCCC)CCCCC
InChI:   InChI=1/C18H30O3S/c1-3-5-7-9-11-16(10-8-6-4-2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)/p-1/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.0091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.493 g/mol  logS: -7.64781  SlogP: 5.225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670772  Sterimol/B1: 3.73226  Sterimol/B2: 3.76234  Sterimol/B3: 6.75555
  Sterimol/B4: 7.63858  Sterimol/L: 17.3515 
 
 Surface and Volume Properties
  Accessible surface: 649.561  Positive charged surface: 419.173  Negative charged surface: 230.388  Volume: 338.125
  Hydrophobic surface: 490.458  Hydrophilic surface: 159.103
 
 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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02862494
PUBCHEM-ZINC02038781