MMsINC Database Search


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MMsINC code: MMs02629156

Type: Neutral
Formula: C₁₆H₁₆O₃S

SMILES:

S(Cc1occc1)C(=O)\C=C\c1ccc(OCC)cc1

InChI:

InChI=1/C16H16O3S/c1-2-18-14-8-5-13(6-9-14)7-10-16(17)20-12-15-4-3-11-19-15/h3-11H,2,12H2,1H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8946 kcal/mol

Physical Properties
Molecular Weight: 288.367 g/mol	logS: -5.14051	SlogP: 4.4179	Reactive groups: 0

Topological Properties
Globularity: 0.0157355	Sterimol/B1: 2.54968	Sterimol/B2: 3.06299	Sterimol/B3: 3.4417
Sterimol/B4: 6.14125	Sterimol/L: 19.4618

Surface and Volume Properties
Accessible surface: 566.38	Positive charged surface: 299.316	Negative charged surface: 267.064	Volume: 280.625
Hydrophobic surface: 452.809	Hydrophilic surface: 113.571

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.