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PUBCHEM-ZINC06118127

 MMsINC code: MMs03547162
Type: Neutral
Formula: C18H10O2S
SMILES:   S1(=O)(=O)c2c3c4c(ccc3c3c(c2)cccc3)cccc14
InChI:   InChI=1/C18H10O2S/c19-21(20)15-7-3-5-11-8-9-14-13-6-2-1-4-12(13)10-16(21)18(14)17(11)15/h1-10H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.342 g/mol  logS: -7.33757  SlogP: 4.2924  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010443  Sterimol/B1: 3.06207  Sterimol/B2: 3.0701  Sterimol/B3: 4.77018
  Sterimol/B4: 5.05499  Sterimol/L: 14.1953 
 
 Surface and Volume Properties
  Accessible surface: 467.046  Positive charged surface: 179.7  Negative charged surface: 254.132  Volume: 257.125
  Hydrophobic surface: 392.09  Hydrophilic surface: 74.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.