MMsINC Database Search


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MMsINC code: MMs01084636

Type: Neutral
Formula: C₁₇H₂₀O₂S

SMILES:

S(=O)(=O)(c1c(cc(cc1C)C)C)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H20O2S/c1-11-8-14(4)17(15(5)9-11)20(18,19)16-7-6-12(2)13(3)10-16/h6-10H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.833 kcal/mol

Physical Properties
Molecular Weight: 288.411 g/mol	logS: -5.09213	SlogP: 4.0615	Reactive groups: 0

Topological Properties
Globularity: 0.16471	Sterimol/B1: 3.14212	Sterimol/B2: 4.04753	Sterimol/B3: 5.54618
Sterimol/B4: 5.84475	Sterimol/L: 14.1561

Surface and Volume Properties
Accessible surface: 507.895	Positive charged surface: 279.414	Negative charged surface: 228.482	Volume: 285.5
Hydrophobic surface: 463.031	Hydrophilic surface: 44.864

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.