MMsINC Database Search


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MMsINC code: MMs00825249

Type: Neutral
Formula: C₁₅H₁₄O₃S

SMILES:

s1cccc1C(=O)\C=C\c1cc(OC)ccc1OC

InChI:

InChI=1/C15H14O3S/c1-17-12-6-8-14(18-2)11(10-12)5-7-13(16)15-4-3-9-19-15/h3-10H,1-2H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0585 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -3.87094	SlogP: 3.6614	Reactive groups: 1

Topological Properties
Globularity: 0.00668782	Sterimol/B1: 2.37507	Sterimol/B2: 2.37611	Sterimol/B3: 2.57278
Sterimol/B4: 9.32019	Sterimol/L: 14.7043

Surface and Volume Properties
Accessible surface: 516.514	Positive charged surface: 301.764	Negative charged surface: 214.75	Volume: 260.875
Hydrophobic surface: 466.536	Hydrophilic surface: 49.978

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.