MMsINC Database Search


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MMsINC code: MMs02363038

Type: Neutral
Formula: C₁₇H₁₆O₂S

SMILES:

S1(=O)(=O)CCCC(=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H16O2S/c18-20(19)13-7-12-16(14-8-3-1-4-9-14)17(20)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4782 kcal/mol

Physical Properties
Molecular Weight: 284.379 g/mol	logS: -4.051	SlogP: 3.7635	Reactive groups: 0

Topological Properties
Globularity: 0.189033	Sterimol/B1: 2.50295	Sterimol/B2: 3.25895	Sterimol/B3: 4.03632
Sterimol/B4: 8.01554	Sterimol/L: 11.4856

Surface and Volume Properties
Accessible surface: 471.581	Positive charged surface: 276.556	Negative charged surface: 195.025	Volume: 270
Hydrophobic surface: 413.352	Hydrophilic surface: 58.229

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.