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MMsINC code: MMs02457266

Type: Neutral
Formula: C₁₃H₁₄O₃S

SMILES:

S(C(=O)c1ccccc1)CC(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/h3-7,12H,8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2759 kcal/mol

Physical Properties
Molecular Weight: 250.318 g/mol	logS: -3.17153	SlogP: 2.3542	Reactive groups: 0

Topological Properties
Globularity: 0.0386473	Sterimol/B1: 2.187	Sterimol/B2: 3.14465	Sterimol/B3: 3.73448
Sterimol/B4: 5.95798	Sterimol/L: 15.2802

Surface and Volume Properties
Accessible surface: 474.692	Positive charged surface: 250.364	Negative charged surface: 224.329	Volume: 239.375
Hydrophobic surface: 364.471	Hydrophilic surface: 110.221

Pharmacophoric Properties
Hydrogen bond donors: 0	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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Ions/Tautomers related molecules

MMs02457268
NCID-ZINC05385277