MMsINC Database Search


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MMsINC code: MMs03002465

Type: Neutral
Formula: C₁₇H₂₀O₂S

SMILES:

S(=O)(=O)(c1c(cc(cc1C)C)C)c1ccccc1CC

InChI:

InChI=1/C17H20O2S/c1-5-15-8-6-7-9-16(15)20(18,19)17-13(3)10-12(2)11-14(17)4/h6-11H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.995 kcal/mol

Physical Properties
Molecular Weight: 288.411 g/mol	logS: -4.81998	SlogP: 4.00703	Reactive groups: 0

Topological Properties
Globularity: 0.20913	Sterimol/B1: 2.29234	Sterimol/B2: 3.29421	Sterimol/B3: 5.17071
Sterimol/B4: 7.52723	Sterimol/L: 13.0729

Surface and Volume Properties
Accessible surface: 483.7	Positive charged surface: 278.974	Negative charged surface: 204.726	Volume: 282.25
Hydrophobic surface: 427.907	Hydrophilic surface: 55.793

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.