MMsINC Database Search


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MMsINC code: MMs00097894

Type: Neutral
Formula: C₁₈H₁₄OS

SMILES:

s1c(c(cc1C(=O)C)-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H14OS/c1-13(19)17-12-16(14-8-4-2-5-9-14)18(20-17)15-10-6-3-7-11-15/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6485 kcal/mol

Physical Properties
Molecular Weight: 278.375 g/mol	logS: -6.32538	SlogP: 5.2847	Reactive groups: 0

Topological Properties
Globularity: 0.0971527	Sterimol/B1: 3.21796	Sterimol/B2: 3.59016	Sterimol/B3: 5.29399
Sterimol/B4: 6.19864	Sterimol/L: 13.0208

Surface and Volume Properties
Accessible surface: 505.957	Positive charged surface: 265.306	Negative charged surface: 240.651	Volume: 275.75
Hydrophobic surface: 463.311	Hydrophilic surface: 42.646

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.