MMsINC Database Search


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MMsINC code: MMs02996999

Type: Neutral
Formula: C₂₁H₂₀O₄S

SMILES:

S(Oc1ccc(OCc2ccccc2)cc1)(=O)(=O)CCc1ccccc1

InChI:

InChI=1/C21H20O4S/c22-26(23,16-15-18-7-3-1-4-8-18)25-21-13-11-20(12-14-21)24-17-19-9-5-2-6-10-19/h1-14H,15-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3303 kcal/mol

Physical Properties
Molecular Weight: 368.453 g/mol	logS: -5.306	SlogP: 4.48327	Reactive groups: 1

Topological Properties
Globularity: 0.0507868	Sterimol/B1: 2.48422	Sterimol/B2: 2.97304	Sterimol/B3: 3.87108
Sterimol/B4: 9.11087	Sterimol/L: 18.2062

Surface and Volume Properties
Accessible surface: 650.553	Positive charged surface: 339.327	Negative charged surface: 311.226	Volume: 347.625
Hydrophobic surface: 570.314	Hydrophilic surface: 80.239

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.