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MAYBRIDGE-ZINC02144092

 MMsINC code: MMs02158366
Type: Neutral
Formula: C20H14S
SMILES:   S(c1c2c(ccc1)cccc2)c1c2c(ccc1)cccc2
InChI:   InChI=1/C20H14S/c1-3-11-17-15(7-1)9-5-13-19(17)21-20-14-6-10-16-8-2-4-12-18(16)20/h1-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.398 g/mol  logS: -7.9859  SlogP: 6.1442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156223  Sterimol/B1: 3.5112  Sterimol/B2: 4.61276  Sterimol/B3: 5.00623
  Sterimol/B4: 5.20642  Sterimol/L: 14.4551 
 
 Surface and Volume Properties
  Accessible surface: 502.711  Positive charged surface: 253.96  Negative charged surface: 233.996  Volume: 284.75
  Hydrophobic surface: 480.32  Hydrophilic surface: 22.391
 
 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.