MMsINC Database Search


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MMsINC code: MMs00048108

Type: Neutral
Formula: C₁₁H₁₂O₄S

SMILES:

s1cccc1C(=O)C(C(=O)C)C(OCC)=O

InChI:

InChI=1/C11H12O4S/c1-3-15-11(14)9(7(2)12)10(13)8-5-4-6-16-8/h4-6,9H,3H2,1-2H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.592 kcal/mol

Physical Properties
Molecular Weight: 240.279 g/mol	logS: -2.32703	SlogP: 1.6991	Reactive groups: 0

Topological Properties
Globularity: 0.067218	Sterimol/B1: 2.69832	Sterimol/B2: 3.36227	Sterimol/B3: 4.36586
Sterimol/B4: 5.16263	Sterimol/L: 14.4267

Surface and Volume Properties
Accessible surface: 449.195	Positive charged surface: 236.714	Negative charged surface: 212.481	Volume: 215.25
Hydrophobic surface: 342.353	Hydrophilic surface: 106.842

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: no related molecules available.