MMsINC Database Search


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MMsINC code: MMs02249866

Type: Neutral
Formula: C₂₀H₂₄O₂S₂

SMILES:

S(=O)(=O)(C1CCCCC1Sc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C20H24O2S2/c1-15-7-11-17(12-8-15)23-19-5-3-4-6-20(19)24(21,22)18-13-9-16(2)10-14-18/h7-14,19-20H,3-6H2,1-2H3/t19-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.7046 kcal/mol

Physical Properties
Molecular Weight: 360.542 g/mol	logS: -6.24507	SlogP: 5.18064	Reactive groups: 0

Topological Properties
Globularity: 0.0504935	Sterimol/B1: 3.63744	Sterimol/B2: 3.75345	Sterimol/B3: 3.94793
Sterimol/B4: 5.19481	Sterimol/L: 18.926

Surface and Volume Properties
Accessible surface: 603.684	Positive charged surface: 354.449	Negative charged surface: 249.235	Volume: 346.25
Hydrophobic surface: 545.021	Hydrophilic surface: 58.663

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.