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MDPI-ZINC04293169

 MMsINC code: MMs02187137
Type: Neutral
Formula: C10H15OS+
SMILES:   [S+](O)(C(C)(C)C)c1ccccc1
InChI:   InChI=1/C10H15OS/c1-10(2,3)12(11)9-7-5-4-6-8-9/h4-8,11H,1-3H3/q+1/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.295 g/mol  logS: -3.16691  SlogP: 2.3696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17834  Sterimol/B1: 2.32391  Sterimol/B2: 2.8608  Sterimol/B3: 4.51911
  Sterimol/B4: 4.6513  Sterimol/L: 11.3087 
 
 Surface and Volume Properties
  Accessible surface: 380.506  Positive charged surface: 245.6  Negative charged surface: 134.906  Volume: 189.625
  Hydrophobic surface: 278.967  Hydrophilic surface: 101.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02187138
MDPI-ZINC04293169