MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02659922

Type: Neutral
Formula: C₁₅H₁₄O₂S

SMILES:

S(Cc1ccccc1C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C15H14O2S/c1-11-6-8-13(9-7-11)18-10-12-4-2-3-5-14(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)=62.9715 kcal/mol

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

Topological Properties
Globularity: 0.0667213	Sterimol/B1: 3.09058	Sterimol/B2: 4.22778	Sterimol/B3: 4.61305
Sterimol/B4: 5.26403	Sterimol/L: 15.5429

Surface and Volume Properties
Accessible surface: 479.864	Positive charged surface: 268.248	Negative charged surface: 211.616	Volume: 249.25
Hydrophobic surface: 375.289	Hydrophilic surface: 104.575

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

search links for this molecule:

Ions/Tautomers related molecules

MMs02659923
PUBCHEM-ZINC00344468