MMsINC Database Search


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MMsINC code: MMs03070070

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

S(Cc1ccccc1)c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C15H14O2S/c16-15(17)10-12-6-8-14(9-7-12)18-11-13-4-2-1-3-5-13/h1-9H,10-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5423 kcal/mol

Physical Properties
Molecular Weight: 258.341 g/mol	logS: -4.20505	SlogP: 3.87237	Reactive groups: 0

Topological Properties
Globularity: 0.0536387	Sterimol/B1: 3.41847	Sterimol/B2: 3.47907	Sterimol/B3: 3.58532
Sterimol/B4: 3.73732	Sterimol/L: 17.115

Surface and Volume Properties
Accessible surface: 501.055	Positive charged surface: 276.491	Negative charged surface: 224.563	Volume: 251.25
Hydrophobic surface: 374.558	Hydrophilic surface: 126.497

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

MMs03070071
PUBCHEM-ZINC03750855