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MMsINC code: MMs02457267

Type: Tautomer
Formula: C₁₃H₁₄O₃S

SMILES:

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

InChI:

InChI=1/C13H14O3S/c1-9(14)12(10(2)15)8-17-13(16)11-6-4-3-5-7-11/h3-7,14H,8H2,1-2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5833 kcal/mol

Physical Properties
Molecular Weight: 250.318 g/mol	logS: -3.27319	SlogP: 2.981	Reactive groups: 1

Topological Properties
Globularity: 0.104599	Sterimol/B1: 2.23371	Sterimol/B2: 3.83239	Sterimol/B3: 3.85988
Sterimol/B4: 6.89405	Sterimol/L: 14.2445

Surface and Volume Properties
Accessible surface: 476.185	Positive charged surface: 249.552	Negative charged surface: 226.633	Volume: 239
Hydrophobic surface: 356.098	Hydrophilic surface: 120.087

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs02457266
NCID-ZINC05385277