MMsINC Database Search


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MMsINC code: MMs01600972

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

s1c(ccc1C)C(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C15H14O2S/c1-11-3-10-15(18-11)14(16)9-6-12-4-7-13(17-2)8-5-12/h3-10H,1-2H3/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3285 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.13395	SlogP: 3.96122	Reactive groups: 1

Topological Properties
Globularity: 0.00555572	Sterimol/B1: 2.28181	Sterimol/B2: 2.37465	Sterimol/B3: 2.51195
Sterimol/B4: 6.82737	Sterimol/L: 16.2582

Surface and Volume Properties
Accessible surface: 504.816	Positive charged surface: 275.692	Negative charged surface: 229.125	Volume: 253.5
Hydrophobic surface: 459.171	Hydrophilic surface: 45.645

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.