MMsINC Database Search


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MMsINC code: MMs01377658

Type: Neutral
Formula: C₁₆H₁₄OS

SMILES:

s1c(ccc1\C=C\1/CCc2c(cccc2)C/1=O)C

InChI:

InChI=1/C16H14OS/c1-11-6-9-14(18-11)10-13-8-7-12-4-2-3-5-15(12)16(13)17/h2-6,9-10H,7-8H2,1H3/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.1958 kcal/mol

Physical Properties
Molecular Weight: 254.353 g/mol	logS: -4.4724	SlogP: 4.26899	Reactive groups: 1

Topological Properties
Globularity: 0.0305623	Sterimol/B1: 2.26818	Sterimol/B2: 2.53726	Sterimol/B3: 3.94315
Sterimol/B4: 5.93365	Sterimol/L: 15.0536

Surface and Volume Properties
Accessible surface: 469.937	Positive charged surface: 255.369	Negative charged surface: 214.568	Volume: 247.625
Hydrophobic surface: 434.783	Hydrophilic surface: 35.154

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.