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NCID-ZINC04804498

 MMsINC code: MMs02408682
Type: Neutral
Formula: C9H13OS+
SMILES:   [S+](C)(C)c1cc(ccc1O)C
InChI:   InChI=1/C9H12OS/c1-7-4-5-8(10)9(6-7)11(2)3/h4-6H,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.268 g/mol  logS: -2.38787  SlogP: 1.93742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132104  Sterimol/B1: 2.23734  Sterimol/B2: 2.78347  Sterimol/B3: 3.65102
  Sterimol/B4: 6.09117  Sterimol/L: 10.3918 
 
 Surface and Volume Properties
  Accessible surface: 374.358  Positive charged surface: 240.312  Negative charged surface: 134.046  Volume: 174.25
  Hydrophobic surface: 273.979  Hydrophilic surface: 100.379
 
 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: no related molecules available.