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MDPI-ZINC04292968

 MMsINC code: MMs02187006
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5506 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: 0.178517  Sterimol/B1: 2.14723  Sterimol/B2: 3.10573  Sterimol/B3: 3.87216
  Sterimol/B4: 5.23124  Sterimol/L: 11.3086 
 
 Surface and Volume Properties
  Accessible surface: 381.121  Positive charged surface: 246.303  Negative charged surface: 134.818  Volume: 189.625
  Hydrophobic surface: 279.264  Hydrophilic surface: 101.857
 
 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


MMs02187007
MDPI-ZINC04292968