MMsINC Database Search


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MMsINC code: MMs02301854

Type: Neutral
Formula: C₁₈H₂₂O₂S

SMILES:

S(=O)(=O)(C(c1ccccc1)c1ccccc1)CCC(C)C

InChI:

InChI=1/C18H22O2S/c1-15(2)13-14-21(19,20)18(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,15,18H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6007 kcal/mol

Physical Properties
Molecular Weight: 302.438 g/mol	logS: -4.79693	SlogP: 4.3324	Reactive groups: 0

Topological Properties
Globularity: 0.137224	Sterimol/B1: 3.71981	Sterimol/B2: 4.10215	Sterimol/B3: 5.18597
Sterimol/B4: 5.55923	Sterimol/L: 15.261

Surface and Volume Properties
Accessible surface: 550.977	Positive charged surface: 318.795	Negative charged surface: 232.182	Volume: 303.875
Hydrophobic surface: 465.97	Hydrophilic surface: 85.007

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.