MMsINC Database Search


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MMsINC code: MMs00042279

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

S(Cc1ccc(cc1)C(OC)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5917 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.55591	SlogP: 4.0319	Reactive groups: 0

Topological Properties
Globularity: 0.0467824	Sterimol/B1: 2.49243	Sterimol/B2: 3.13116	Sterimol/B3: 3.55872
Sterimol/B4: 4.23501	Sterimol/L: 17.5707

Surface and Volume Properties
Accessible surface: 508.494	Positive charged surface: 300.688	Negative charged surface: 207.806	Volume: 251.75
Hydrophobic surface: 433.326	Hydrophilic surface: 75.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.