MMsINC Database Search


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MMsINC code: MMs00856327

Type: Neutral
Formula: C₂₀H₁₆O₂S₂

SMILES:

S1c2c(cccc2)C(S(=O)(=O)c2ccc(cc2)C)c2c1cccc2

InChI:

InChI=1/C20H16O2S2/c1-14-10-12-15(13-11-14)24(21,22)20-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)20/h2-13,20H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1702 kcal/mol

Physical Properties
Molecular Weight: 352.478 g/mol	logS: -6.13934	SlogP: 5.11842	Reactive groups: 0

Topological Properties
Globularity: 0.0880029	Sterimol/B1: 3.57867	Sterimol/B2: 3.88656	Sterimol/B3: 3.92573
Sterimol/B4: 6.44586	Sterimol/L: 15.5245

Surface and Volume Properties
Accessible surface: 532.913	Positive charged surface: 270.765	Negative charged surface: 262.147	Volume: 321.25
Hydrophobic surface: 456.518	Hydrophilic surface: 76.395

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.