MMsINC Database Search


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MMsINC code: MMs02337950

Type: Neutral
Formula: C₁₉H₂₂O₅S

SMILES:

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

InChI:

InChI=1/C19H22O5S/c1-22-16-8-4-14(5-9-16)19(21,18(20)24-12-13-25-3)15-6-10-17(23-2)11-7-15/h4-11,21H,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.902 kcal/mol

Physical Properties
Molecular Weight: 362.446 g/mol	logS: -4.42461	SlogP: 3.1574	Reactive groups: 0

Topological Properties
Globularity: 0.124824	Sterimol/B1: 2.45043	Sterimol/B2: 3.98842	Sterimol/B3: 4.27496
Sterimol/B4: 11.2233	Sterimol/L: 17.6947

Surface and Volume Properties
Accessible surface: 647.437	Positive charged surface: 436.212	Negative charged surface: 211.225	Volume: 345
Hydrophobic surface: 541.65	Hydrophilic surface: 105.787

Pharmacophoric Properties
Hydrogen bond donors: 1	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.