MMsINC Database Search


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MMsINC code: MMs02373911

Type: Neutral
Formula: C₂₀H₁₆O₃S

SMILES:

s1cccc1C(=O)C(CC(=O)c1ccccc1O)c1ccccc1

InChI:

InChI=1/C20H16O3S/c21-17-10-5-4-9-15(17)18(22)13-16(14-7-2-1-3-8-14)20(23)19-11-6-12-24-19/h1-12,16,21H,13H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.018 kcal/mol

Physical Properties
Molecular Weight: 336.411 g/mol	logS: -4.81961	SlogP: 4.6932	Reactive groups: 0

Topological Properties
Globularity: 0.134035	Sterimol/B1: 2.52754	Sterimol/B2: 3.49475	Sterimol/B3: 4.738
Sterimol/B4: 7.87617	Sterimol/L: 15.9517

Surface and Volume Properties
Accessible surface: 571.707	Positive charged surface: 295.903	Negative charged surface: 275.804	Volume: 317.875
Hydrophobic surface: 495.431	Hydrophilic surface: 76.276

Pharmacophoric Properties
Hydrogen bond donors: 1	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.