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PUBCHEM-ZINC06118050

 MMsINC code: MMs03547094
Type: Neutral
Formula: C12H10OS
SMILES:   s1c2c(cc1C#CCCO)cccc2
InChI:   InChI=1/C12H10OS/c13-8-4-3-6-11-9-10-5-1-2-7-12(10)14-11/h1-2,5,7,9,13H,4,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.277 g/mol  logS: -3.61941  SlogP: 2.63521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00833397  Sterimol/B1: 2.3748  Sterimol/B2: 2.37648  Sterimol/B3: 3.22268
  Sterimol/B4: 4.67883  Sterimol/L: 15.2192 
 
 Surface and Volume Properties
  Accessible surface: 440.341  Positive charged surface: 241.142  Negative charged surface: 193.663  Volume: 199.75
  Hydrophobic surface: 368.81  Hydrophilic surface: 71.531
 
 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.