MMsINC Database Search


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MMsINC code: MMs00838953

Type: Neutral
Formula: C₂₀H₂₀O₃S

SMILES:

s1cccc1C=1CC(C(C(OCC)=O)C(=O)C=1)c1ccc(cc1)C

InChI:

InChI=1/C20H20O3S/c1-3-23-20(22)19-16(14-8-6-13(2)7-9-14)11-15(12-17(19)21)18-5-4-10-24-18/h4-10,12,16,19H,3,11H2,1-2H3/t16-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1972 kcal/mol

Physical Properties
Molecular Weight: 340.443 g/mol	logS: -4.71234	SlogP: 4.37582	Reactive groups: 1

Topological Properties
Globularity: 0.0936203	Sterimol/B1: 2.23949	Sterimol/B2: 3.43805	Sterimol/B3: 4.06811
Sterimol/B4: 11.2173	Sterimol/L: 14.6762

Surface and Volume Properties
Accessible surface: 601.425	Positive charged surface: 349.808	Negative charged surface: 251.617	Volume: 327.5
Hydrophobic surface: 526.478	Hydrophilic surface: 74.947

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.