MMsINC Database Search


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MMsINC code: MMs02424356

Type: Neutral
Formula: C₁₈H₁₆OS

SMILES:

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

InChI:

InChI=1/C18H16OS/c1-20(19)13-17(15-8-4-2-5-9-15)12-18(14-20)16-10-6-3-7-11-16/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6118 kcal/mol

Physical Properties
Molecular Weight: 280.391 g/mol	logS: -4.18456	SlogP: 4.20069	Reactive groups: 0

Topological Properties
Globularity: 0.144907	Sterimol/B1: 2.13669	Sterimol/B2: 2.39476	Sterimol/B3: 4.70311
Sterimol/B4: 7.90786	Sterimol/L: 14.1819

Surface and Volume Properties
Accessible surface: 530.534	Positive charged surface: 284.346	Negative charged surface: 246.188	Volume: 281.75
Hydrophobic surface: 470.548	Hydrophilic surface: 59.986

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.