MMsINC Database Search


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MMsINC code: MMs02144170

Type: Neutral
Formula: C₁₆H₁₂OS

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C\c1ccc(cc1)C

InChI:

InChI=1/C16H12OS/c1-11-6-8-12(9-7-11)10-15-16(17)13-4-2-3-5-14(13)18-15/h2-10H,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7108 kcal/mol

Physical Properties
Molecular Weight: 252.337 g/mol	logS: -5.07751	SlogP: 4.32452	Reactive groups: 1

Topological Properties
Globularity: 0.029383	Sterimol/B1: 2.6937	Sterimol/B2: 2.71874	Sterimol/B3: 2.99288
Sterimol/B4: 5.88205	Sterimol/L: 15.1733

Surface and Volume Properties
Accessible surface: 471.65	Positive charged surface: 245	Negative charged surface: 226.65	Volume: 244.5
Hydrophobic surface: 407.688	Hydrophilic surface: 63.962

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.