MMsINC Database Search


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MMsINC code: MMs02651388

Type: Neutral
Formula: C₂₁H₂₀O₂S

SMILES:

S(=O)(=O)(c1c(cc(cc1C)C)C)c1ccc(cc1)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.487 kcal/mol

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

Topological Properties
Globularity: 0.127519	Sterimol/B1: 2.42269	Sterimol/B2: 4.74658	Sterimol/B3: 4.79597
Sterimol/B4: 7.10462	Sterimol/L: 16.5734

Surface and Volume Properties
Accessible surface: 572.636	Positive charged surface: 278.942	Negative charged surface: 281.783	Volume: 327.875
Hydrophobic surface: 527.655	Hydrophilic surface: 44.981

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.