MMsINC Database Search


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MMsINC code: MMs03231959

Type: Neutral
Formula: C₁₅H₁₄OS

SMILES:

S(C(C(=O)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H14OS/c1-12(16)15(13-8-4-2-5-9-13)17-14-10-6-3-7-11-14/h2-11,15H,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4071 kcal/mol

Physical Properties
Molecular Weight: 242.342 g/mol	logS: -4.51289	SlogP: 4.2045	Reactive groups: 0

Topological Properties
Globularity: 0.127241	Sterimol/B1: 2.01274	Sterimol/B2: 3.17609	Sterimol/B3: 5.21867
Sterimol/B4: 5.9367	Sterimol/L: 14.4877

Surface and Volume Properties
Accessible surface: 460.442	Positive charged surface: 225.121	Negative charged surface: 235.321	Volume: 242.5
Hydrophobic surface: 403.466	Hydrophilic surface: 56.976

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.