MMsINC Database Search


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MMsINC code: MMs00760228

Type: Tautomer
Formula: C₁₆H₁₄O₂S

SMILES:

S(\C(=C(/O)\c1ccccc1)\C(=O)C)c1ccccc1

InChI:

InChI=1/C16H14O2S/c1-12(17)16(19-14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11,18H,1H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.934 kcal/mol

Physical Properties
Molecular Weight: 270.352 g/mol	logS: -4.75834	SlogP: 4.2945	Reactive groups: 1

Topological Properties
Globularity: 0.194833	Sterimol/B1: 2.66196	Sterimol/B2: 2.75231	Sterimol/B3: 4.96628
Sterimol/B4: 7.02672	Sterimol/L: 12.7214

Surface and Volume Properties
Accessible surface: 490.468	Positive charged surface: 265.559	Negative charged surface: 224.909	Volume: 259.875
Hydrophobic surface: 408.722	Hydrophilic surface: 81.746

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00760225
CHEMBRIDGE-ZINC04033952