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MMsINC code: MMs03166768

Type: Neutral
Formula: C₁₀H₁₀O₃S

SMILES:

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

InChI:

InChI=1/C10H10O3S/c1-6(9(14)10(12)13)7-3-2-4-8(11)5-7/h2-6,11H,1H3,(H,12,13)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1075 kcal/mol

Physical Properties
Molecular Weight: 210.253 g/mol	logS: -2.8402	SlogP: 1.9502	Reactive groups: 0

Topological Properties
Globularity: 0.185084	Sterimol/B1: 2.33968	Sterimol/B2: 3.63605	Sterimol/B3: 3.97559
Sterimol/B4: 5.94383	Sterimol/L: 11.871

Surface and Volume Properties
Accessible surface: 393.534	Positive charged surface: 209.576	Negative charged surface: 183.957	Volume: 187
Hydrophobic surface: 181.313	Hydrophilic surface: 212.221

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03166769
PUBCHEM-ZINC04759551