MMsINC Database Search


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MMsINC code: MMs03268983

Type: Neutral
Formula: C₁₆H₂₀OS

SMILES:

S1(=O)(=[CH]C(=CC(=C1)c1ccccc1)C(C)(C)C)C

InChI:

InChI=1/C16H20OS/c1-16(2,3)15-10-14(11-18(4,17)12-15)13-8-6-5-7-9-13/h5-12H,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6535 kcal/mol

Physical Properties
Molecular Weight: 260.401 g/mol	logS: -3.96968	SlogP: 4.08959	Reactive groups: 0

Topological Properties
Globularity: 0.135983	Sterimol/B1: 2.28958	Sterimol/B2: 3.11456	Sterimol/B3: 4.62998
Sterimol/B4: 8.39586	Sterimol/L: 12.9429

Surface and Volume Properties
Accessible surface: 507.45	Positive charged surface: 295.288	Negative charged surface: 212.162	Volume: 267.375
Hydrophobic surface: 391.807	Hydrophilic surface: 115.643

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.