MMsINC Database Search


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MMsINC code: MMs02660892

Type: Neutral
Formula: C₂₁H₂₀O₂S

SMILES:

S(=O)(=O)(c1c(cc(cc1C)C)C)c1ccccc1-c1ccccc1

InChI:

InChI=1/C21H20O2S/c1-15-13-16(2)21(17(3)14-15)24(22,23)20-12-8-7-11-19(20)18-9-5-4-6-10-18/h4-14H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.044 kcal/mol

Physical Properties
Molecular Weight: 336.455 g/mol	logS: -6.57067	SlogP: 5.11166	Reactive groups: 0

Topological Properties
Globularity: 0.121137	Sterimol/B1: 2.28039	Sterimol/B2: 4.35274	Sterimol/B3: 5.57888
Sterimol/B4: 7.32409	Sterimol/L: 14.0224

Surface and Volume Properties
Accessible surface: 524.808	Positive charged surface: 280.159	Negative charged surface: 242.901	Volume: 320.625
Hydrophobic surface: 488.521	Hydrophilic surface: 36.287

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.