MMsINC Database Search


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MMsINC code: MMs00553711

Type: Neutral
Formula: C₁₆H₁₄O₃S

SMILES:

s1cccc1\C=C(\C(=O)c1ccccc1)/C(OCC)=O

InChI:

InChI=1/C16H14O3S/c1-2-19-16(18)14(11-13-9-6-10-20-13)15(17)12-7-4-3-5-8-12/h3-11H,2H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5529 kcal/mol

Physical Properties
Molecular Weight: 286.351 g/mol	logS: -4.51515	SlogP: 3.5775	Reactive groups: 1

Topological Properties
Globularity: 0.140267	Sterimol/B1: 3.5092	Sterimol/B2: 4.54526	Sterimol/B3: 4.66811
Sterimol/B4: 6.14387	Sterimol/L: 14.3263

Surface and Volume Properties
Accessible surface: 517.251	Positive charged surface: 286.748	Negative charged surface: 230.503	Volume: 269.375
Hydrophobic surface: 437.026	Hydrophilic surface: 80.225

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.