MMsINC Database Search


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MMsINC code: MMs00161322

Type: Neutral
Formula: C₂₃H₁₉NO₄S

SMILES:

S(=O)(=O)(Nc1cc(-c2c3c(ccc2O)cccc3)c(O)cc1)c1ccc(cc1)C

InChI:

InChI=1/C23H19NO4S/c1-15-6-10-18(11-7-15)29(27,28)24-17-9-13-21(25)20(14-17)23-19-5-3-2-4-16(19)8-12-22(23)26/h2-14,24-26H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8177 kcal/mol

Physical Properties
Molecular Weight: 405.474 g/mol	logS: -7.101	SlogP: 5.02722	Reactive groups: 0

Topological Properties
Globularity: 0.156123	Sterimol/B1: 2.98583	Sterimol/B2: 4.16211	Sterimol/B3: 4.27187
Sterimol/B4: 8.31505	Sterimol/L: 14.083

Surface and Volume Properties
Accessible surface: 614.068	Positive charged surface: 331.304	Negative charged surface: 274.665	Volume: 367.875
Hydrophobic surface: 455.853	Hydrophilic surface: 158.215

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.