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NCID-ZINC05886306

 MMsINC code: MMs02509903
Type: Neutral
Formula: C19H12O2S
SMILES:   S1(OC2(c3c(-c4c2cccc4)cccc3)c2c1cccc2)=O
InChI:   InChI=1/C19H12O2S/c20-22-18-12-6-5-11-17(18)19(21-22)15-9-3-1-7-13(15)14-8-2-4-10-16(14)19/h1-12H/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.369 g/mol  logS: -6.36869  SlogP: 4.3232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226385  Sterimol/B1: 2.83307  Sterimol/B2: 3.93764  Sterimol/B3: 5.35638
  Sterimol/B4: 9.09931  Sterimol/L: 11.8756 
 
 Surface and Volume Properties
  Accessible surface: 496.093  Positive charged surface: 244.135  Negative charged surface: 244.493  Volume: 276.5
  Hydrophobic surface: 429.269  Hydrophilic surface: 66.824
 
 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.