MMsINC Database Search


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MMsINC code: MMs00080660

Type: Neutral
Formula: C₁₈H₁₄OS

SMILES:

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

InChI:

InChI=1/C18H14OS/c1-13-16(14-8-4-2-5-9-14)12-17(20-13)18(19)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)=87.5011 kcal/mol

Physical Properties
Molecular Weight: 278.375 g/mol	logS: -6.00413	SlogP: 4.95452	Reactive groups: 0

Topological Properties
Globularity: 0.0410064	Sterimol/B1: 2.26502	Sterimol/B2: 3.09059	Sterimol/B3: 3.12763
Sterimol/B4: 6.82374	Sterimol/L: 16.4523

Surface and Volume Properties
Accessible surface: 507.536	Positive charged surface: 252.882	Negative charged surface: 254.655	Volume: 274.75
Hydrophobic surface: 470.465	Hydrophilic surface: 37.071

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.