MMsINC Database Search


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MMsINC code: MMs02333166

Type: Neutral
Formula: C₉H₁₀O₂S

SMILES:

S(CC)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C9H10O2S/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.1059 kcal/mol

Physical Properties
Molecular Weight: 182.243 g/mol	logS: -2.70289	SlogP: 2.4968	Reactive groups: 0

Topological Properties
Globularity: 0.0147957	Sterimol/B1: 2.37499	Sterimol/B2: 2.37632	Sterimol/B3: 3.34532
Sterimol/B4: 4.93207	Sterimol/L: 13.3916

Surface and Volume Properties
Accessible surface: 379.651	Positive charged surface: 213.267	Negative charged surface: 166.384	Volume: 171
Hydrophobic surface: 225.968	Hydrophilic surface: 153.683

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

MMs02333167
NCID-ZINC01704340