MMsINC Database Search


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MMsINC code: MMs02548748

Type: Neutral
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/h3-5,8H,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.7675 kcal/mol

Physical Properties
Molecular Weight: 226.252 g/mol	logS: -1.99982	SlogP: 1.309	Reactive groups: 0

Topological Properties
Globularity: 0.0766609	Sterimol/B1: 2.35338	Sterimol/B2: 3.41679	Sterimol/B3: 3.49427
Sterimol/B4: 6.17279	Sterimol/L: 13.1578

Surface and Volume Properties
Accessible surface: 417.095	Positive charged surface: 227.697	Negative charged surface: 189.397	Volume: 198.25
Hydrophobic surface: 331.596	Hydrophilic surface: 85.499

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs02548751 OAKWOOD-ZINC04243515	MMs02548749 OAKWOOD-ZINC04243515	MMs02548750 OAKWOOD-ZINC04243515
MMs02548752 OAKWOOD-ZINC04243515