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MMsINC code: MMs02548749

Type: Tautomer
Formula: C₁₀H₁₀O₄S

SMILES:

s1cccc1C(=O)\C(=C(/O)\C)\C(OC)=O

InChI:

InChI=1/C10H10O4S/c1-6(11)8(10(13)14-2)9(12)7-4-3-5-15-7/h3-5,11H,1-2H3/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9652 kcal/mol

Physical Properties
Molecular Weight: 226.252 g/mol	logS: -2.10148	SlogP: 1.9358	Reactive groups: 1

Topological Properties
Globularity: 0.133503	Sterimol/B1: 1.969	Sterimol/B2: 3.18772	Sterimol/B3: 3.76752
Sterimol/B4: 7.7995	Sterimol/L: 11.2299

Surface and Volume Properties
Accessible surface: 409.747	Positive charged surface: 227.64	Negative charged surface: 182.107	Volume: 199.375
Hydrophobic surface: 319.177	Hydrophilic surface: 90.57

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:

MMs02548748
OAKWOOD-ZINC04243515