MMsINC Database Search


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MMsINC code: MMs02144220

Type: Neutral
Formula: C₁₁H₁₂O₃S

SMILES:

S(CC(=O)C)c1ccccc1C(OC)=O

InChI:

InChI=1/C11H12O3S/c1-8(12)7-15-10-6-4-3-5-9(10)11(13)14-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1709 kcal/mol

Physical Properties
Molecular Weight: 224.28 g/mol	logS: -3.12672	SlogP: 2.1543	Reactive groups: 1

Topological Properties
Globularity: 0.0171707	Sterimol/B1: 2.3759	Sterimol/B2: 2.51304	Sterimol/B3: 3.32854
Sterimol/B4: 6.34614	Sterimol/L: 13.7417

Surface and Volume Properties
Accessible surface: 439.007	Positive charged surface: 278.981	Negative charged surface: 160.026	Volume: 209.875
Hydrophobic surface: 344.646	Hydrophilic surface: 94.361

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules: no related molecules available.