MMsINC Database Search


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MMsINC code: MMs02718645

Type: Neutral
Formula: C₂₁H₁₈O₅S

SMILES:

S(=O)(=O)(c1ccc(OCc2ccccc2)cc1)c1ccc(OC(=O)C)cc1

InChI:

InChI=1/C21H18O5S/c1-16(22)26-19-9-13-21(14-10-19)27(23,24)20-11-7-18(8-12-20)25-15-17-5-3-2-4-6-17/h2-14H,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.823 kcal/mol

Physical Properties
Molecular Weight: 382.436 g/mol	logS: -5.52123	SlogP: 4.2901	Reactive groups: 0

Topological Properties
Globularity: 0.0478053	Sterimol/B1: 2.58536	Sterimol/B2: 3.71954	Sterimol/B3: 3.833
Sterimol/B4: 7.83092	Sterimol/L: 20.9548

Surface and Volume Properties
Accessible surface: 657.147	Positive charged surface: 334.554	Negative charged surface: 322.593	Volume: 349.125
Hydrophobic surface: 547.237	Hydrophilic surface: 109.91

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.