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IBS-ZINC00497326

 MMsINC code: MMs01740205
Type: Ionized
Formula: C16H25O2S-
SMILES:   s1c(C(C)(C)C)c(cc1C(C)(C)C)CCCC(=O)[O-]
InChI:   InChI=1/C16H26O2S/c1-15(2,3)12-10-11(8-7-9-13(17)18)14(19-12)16(4,5)6/h10H,7-9H2,1-6H3,(H,17,18)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.44 g/mol  logS: -3.25104  SlogP: 3.41567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143382  Sterimol/B1: 2.63684  Sterimol/B2: 4.11968  Sterimol/B3: 4.60804
  Sterimol/B4: 7.52674  Sterimol/L: 13.8245 
 
 Surface and Volume Properties
  Accessible surface: 539.752  Positive charged surface: 349.963  Negative charged surface: 189.789  Volume: 298
  Hydrophobic surface: 354.645  Hydrophilic surface: 185.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs01740204
IBS-ZINC00497326