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MMsINC code: MMs03809376

Type: Neutral
Formula: C₂₁H₁₆N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(O)c2c(cc(NC(=O)Nc3cc4c(cc3)cccc4)cc2)c1

InChI:

InChI=1/C21H16N2O5S/c24-20-12-18(29(26,27)28)11-15-10-17(7-8-19(15)20)23-21(25)22-16-6-5-13-3-1-2-4-14(13)9-16/h1-12,24H,(H2,22,23,25)(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.824 kcal/mol

Physical Properties
Molecular Weight: 408.434 g/mol	logS: -6.69593	SlogP: 4.0236	Reactive groups: 0

Topological Properties
Globularity: 0.0292093	Sterimol/B1: 3.38544	Sterimol/B2: 3.57423	Sterimol/B3: 4.46091
Sterimol/B4: 7.02344	Sterimol/L: 18.5797

Surface and Volume Properties
Accessible surface: 651.383	Positive charged surface: 320.946	Negative charged surface: 308.535	Volume: 347
Hydrophobic surface: 425.65	Hydrophilic surface: 225.733

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 5	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

MMs03809377
PUBCHEM-ZINC06584515