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PUBCHEM-ZINC06076655

 MMsINC code: MMs03529366
Type: Neutral
Formula: C17H14S
SMILES:   s1c2c(cc1\C=C/c1ccc(cc1)C)cccc2
InChI:   InChI=1/C17H14S/c1-13-6-8-14(9-7-13)10-11-16-12-15-4-2-3-5-17(15)18-16/h2-12H,1H3/b11-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.365 g/mol  logS: -5.75943  SlogP: 5.38012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0804168  Sterimol/B1: 2.25295  Sterimol/B2: 3.03161  Sterimol/B3: 3.60334
  Sterimol/B4: 7.74308  Sterimol/L: 13.3398 
 
 Surface and Volume Properties
  Accessible surface: 473.417  Positive charged surface: 266.851  Negative charged surface: 201.92  Volume: 256
  Hydrophobic surface: 473.417  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.