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MAYBRIDGE-ZINC04377629

MMsINC code: MMs02172815

Type: Neutral
Formula: C24H20OS2
SMILES:   s1cc(cc1)C(Sc1cc2c(cc1)cccc2)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H20OS2/c1-17-6-8-19(9-7-17)23(25)15-24(21-12-13-26-16-21)27-22-11-10-18-4-2-3-5-20(18)14-22/h2-14,16,24H,15H2,1H3/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=109.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.555 g/mol  logS: -8.1609  SlogP: 7.41162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428052  Sterimol/B1: 3.25073  Sterimol/B2: 3.5024  Sterimol/B3: 3.85568
  Sterimol/B4: 7.40702  Sterimol/L: 19.5969 
 
 Surface and Volume Properties
  Accessible surface: 653.651  Positive charged surface: 317.465  Negative charged surface: 326.02  Volume: 376.25
  Hydrophobic surface: 608.593  Hydrophilic surface: 45.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.