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MMsINC code: MMs02709719

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

S(Cc1ccc(cc1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C15H14O2S/c1-11-2-8-14(9-3-11)18-10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6455 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.6175	SlogP: 4.25192	Reactive groups: 0

Topological Properties
Globularity: 0.0498434	Sterimol/B1: 2.93807	Sterimol/B2: 3.1732	Sterimol/B3: 3.65359
Sterimol/B4: 4.07057	Sterimol/L: 17.3941

Surface and Volume Properties
Accessible surface: 496.044	Positive charged surface: 267.658	Negative charged surface: 228.386	Volume: 251.5
Hydrophobic surface: 365.015	Hydrophilic surface: 131.029

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02709720
PUBCHEM-ZINC00581578