MMsINC Database Search


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MMsINC code: MMs02457268

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)=61.4929 kcal/mol

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

Topological Properties
Globularity: 0.102677	Sterimol/B1: 3.30995	Sterimol/B2: 3.39803	Sterimol/B3: 4.55423
Sterimol/B4: 5.70543	Sterimol/L: 14.6595

Surface and Volume Properties
Accessible surface: 472.121	Positive charged surface: 263.163	Negative charged surface: 208.958	Volume: 237.75
Hydrophobic surface: 350.07	Hydrophilic surface: 122.051

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

search links for this molecule:

Parent related molecule:

MMs02457266
NCID-ZINC05385277