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MMsINC code: MMs01532839

Type: Tautomer
Formula: C₉H₁₀O₃S

SMILES:

S(=O)(CC)c1ccccc1C(O)=O

InChI:

InChI=1/C9H10O3S/c1-2-13(12)8-6-4-3-5-7(8)9(10)11/h3-6H,2H2,1H3,(H,10,11)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4043 kcal/mol

Physical Properties
Molecular Weight: 198.242 g/mol	logS: -1.97166	SlogP: 1.5123	Reactive groups: 0

Topological Properties
Globularity: 0.0754648	Sterimol/B1: 2.42396	Sterimol/B2: 3.60414	Sterimol/B3: 4.09017
Sterimol/B4: 5.43642	Sterimol/L: 11.2788

Surface and Volume Properties
Accessible surface: 371.623	Positive charged surface: 225.527	Negative charged surface: 146.096	Volume: 177.875
Hydrophobic surface: 232.61	Hydrophilic surface: 139.013

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Parent related molecule:

MMs01532838
ENAMINE-ZINC04195242