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MMsINC code: MMs03809203

Type: Neutral
Formula: C₂₁H₁₆N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(O)c2c(cc(NC(=O)Nc3c4c(ccc3)cccc4)cc2)c1

InChI:

InChI=1/C21H16N2O5S/c24-20-12-16(29(26,27)28)11-14-10-15(8-9-18(14)20)22-21(25)23-19-7-3-5-13-4-1-2-6-17(13)19/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)=93.2849 kcal/mol

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

Topological Properties
Globularity: 0.0137648	Sterimol/B1: 2.38877	Sterimol/B2: 3.46046	Sterimol/B3: 4.8503
Sterimol/B4: 5.74441	Sterimol/L: 18.9495

Surface and Volume Properties
Accessible surface: 640.136	Positive charged surface: 309.395	Negative charged surface: 308.901	Volume: 348.75
Hydrophobic surface: 423.834	Hydrophilic surface: 216.302

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

MMs03809204
PUBCHEM-ZINC06584218