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NCID-ZINC01596263

 MMsINC code: MMs02250337
Type: Neutral
Formula: C10H12OS
SMILES:   S1CCOC1(C)c1ccccc1
InChI:   InChI=1/C10H12OS/c1-10(11-7-8-12-10)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.271 g/mol  logS: -3.02497  SlogP: 2.9342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.222177  Sterimol/B1: 2.28846  Sterimol/B2: 2.52043  Sterimol/B3: 4.71015
  Sterimol/B4: 5.4615  Sterimol/L: 11.1861 
 
 Surface and Volume Properties
  Accessible surface: 375.765  Positive charged surface: 241.382  Negative charged surface: 134.383  Volume: 178.75
  Hydrophobic surface: 323.304  Hydrophilic surface: 52.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.