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MAYBRIDGE-ZINC01038931

 MMsINC code: MMs02152985
Type: Neutral
Formula: C17H14S
SMILES:   s1cc(C)c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C17H14S/c1-13-12-18-17(15-10-6-3-7-11-15)16(13)14-8-4-2-5-9-14/h2-12H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.365 g/mol  logS: -6.02066  SlogP: 5.39052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158804  Sterimol/B1: 3.35903  Sterimol/B2: 3.67003  Sterimol/B3: 4.30444
  Sterimol/B4: 7.05107  Sterimol/L: 12.1281 
 
 Surface and Volume Properties
  Accessible surface: 467.85  Positive charged surface: 247.655  Negative charged surface: 220.195  Volume: 258.375
  Hydrophobic surface: 467.85  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.