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NCID-ZINC01619330

MMsINC code: MMs02267905

Type: Neutral
Formula: C15H14S
SMILES:   S1C(CC1c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H14S/c1-3-7-12(8-4-1)14-11-15(16-14)13-9-5-2-6-10-13/h1-10,14-15H,11H2/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.3144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.343 g/mol  logS: -4.46883  SlogP: 4.7969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471  Sterimol/B1: 2.95377  Sterimol/B2: 3.07986  Sterimol/B3: 3.9085
  Sterimol/B4: 5.11703  Sterimol/L: 14.2211 
 
 Surface and Volume Properties
  Accessible surface: 450.962  Positive charged surface: 188.674  Negative charged surface: 205.87  Volume: 231.875
  Hydrophobic surface: 411.281  Hydrophilic surface: 39.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.