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MMsINC code: MMs03303574

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

SC(Cc1cc(ccc1)C)C(O)=O

InChI:

InChI=1/C10H12O2S/c1-7-3-2-4-8(5-7)6-9(13)10(11)12/h2-5,9,13H,6H2,1H3,(H,11,12)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6145 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.87813	SlogP: 1.92049	Reactive groups: 1

Topological Properties
Globularity: 0.0695344	Sterimol/B1: 2.39643	Sterimol/B2: 3.04966	Sterimol/B3: 3.32599
Sterimol/B4: 5.96839	Sterimol/L: 12.3333

Surface and Volume Properties
Accessible surface: 396.59	Positive charged surface: 215.323	Negative charged surface: 181.267	Volume: 187.25
Hydrophobic surface: 264.504	Hydrophilic surface: 132.086

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03303575
PUBCHEM-ZINC05546226