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NCID-ZINC01736422

 MMsINC code: MMs02357929
Type: Neutral
Formula: C12H12OS
SMILES:   S(CCO)c1cc2c(cc1)cccc2
InChI:   InChI=1/C12H12OS/c13-7-8-14-12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.293 g/mol  logS: -4.08162  SlogP: 2.9242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00988979  Sterimol/B1: 2.37384  Sterimol/B2: 2.37541  Sterimol/B3: 3.47266
  Sterimol/B4: 4.58927  Sterimol/L: 14.6272 
 
 Surface and Volume Properties
  Accessible surface: 421.644  Positive charged surface: 235.652  Negative charged surface: 174.92  Volume: 203.5
  Hydrophobic surface: 334.853  Hydrophilic surface: 86.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.