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MMsINC code: MMs02568268

Type: Ionized
Formula: C₂₃H₁₆NO₆S-

SMILES:

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

InChI:

InChI=1/C23H17NO6S/c25-20-12-8-16(24-31(29,30)17-9-5-15(6-10-17)23(27)28)13-19(20)22-18-4-2-1-3-14(18)7-11-21(22)26/h1-13,24-26H,(H,27,28)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0541 kcal/mol

Physical Properties
Molecular Weight: 434.448 g/mol	logS: -6.85693	SlogP: 3.0823	Reactive groups: 0

Topological Properties
Globularity: 0.216479	Sterimol/B1: 3.19984	Sterimol/B2: 4.24831	Sterimol/B3: 6.21465
Sterimol/B4: 6.9459	Sterimol/L: 13.85

Surface and Volume Properties
Accessible surface: 609.318	Positive charged surface: 272.853	Negative charged surface: 328.945	Volume: 379
Hydrophobic surface: 394.415	Hydrophilic surface: 214.903

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs02568267
OTAVA-ZINC01926343