MMsINC Database Search


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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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.445 kcal/mol

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.