MMsINC Database Search


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MMsINC code: MMs02136886

Type: Neutral
Formula: C₁₅H₁₄O₃S

SMILES:

s1cccc1C(=O)CC(C(OC)=O)c1ccccc1

InChI:

InChI=1/C15H14O3S/c1-18-15(17)12(11-6-3-2-4-7-11)10-13(16)14-8-5-9-19-14/h2-9,12H,10H2,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.4826 kcal/mol

Physical Properties
Molecular Weight: 274.34 g/mol	logS: -3.49048	SlogP: 3.2777	Reactive groups: 0

Topological Properties
Globularity: 0.108085	Sterimol/B1: 2.06938	Sterimol/B2: 3.37736	Sterimol/B3: 4.26981
Sterimol/B4: 7.79514	Sterimol/L: 14.4459

Surface and Volume Properties
Accessible surface: 507.865	Positive charged surface: 283.275	Negative charged surface: 224.59	Volume: 256.75
Hydrophobic surface: 461.026	Hydrophilic surface: 46.839

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.