MMsINC Database Search


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MMsINC code: MMs02424355

Type: Neutral
Formula: C₁₉H₁₈OS

SMILES:

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

InChI:

InChI=1/C19H18OS/c1-2-21(20)14-18(16-9-5-3-6-10-16)13-19(15-21)17-11-7-4-8-12-17/h3-15H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.994 kcal/mol

Physical Properties
Molecular Weight: 294.418 g/mol	logS: -4.51177	SlogP: 4.59079	Reactive groups: 0

Topological Properties
Globularity: 0.149949	Sterimol/B1: 2.20679	Sterimol/B2: 3.01396	Sterimol/B3: 4.35616
Sterimol/B4: 9.39367	Sterimol/L: 14.0515

Surface and Volume Properties
Accessible surface: 548.329	Positive charged surface: 302.486	Negative charged surface: 245.844	Volume: 297.75
Hydrophobic surface: 492.608	Hydrophilic surface: 55.721

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.