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MMsINC code: MMs03216785

Type: Neutral
Formula: C₂₁H₁₆N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(Nc2ccccc2C)c2c(c1N)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C21H16N2O5S/c1-11-6-2-5-9-14(11)23-15-10-16(29(26,27)28)19(22)18-17(15)20(24)12-7-3-4-8-13(12)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.48 kcal/mol

Physical Properties
Molecular Weight: 408.434 g/mol	logS: -5.43674	SlogP: 2.77722	Reactive groups: 0

Topological Properties
Globularity: 0.159145	Sterimol/B1: 2.07737	Sterimol/B2: 6.48819	Sterimol/B3: 6.74924
Sterimol/B4: 7.96098	Sterimol/L: 12.9798

Surface and Volume Properties
Accessible surface: 600.213	Positive charged surface: 321.308	Negative charged surface: 278.905	Volume: 346.375
Hydrophobic surface: 399.643	Hydrophilic surface: 200.57

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs03216786
PUBCHEM-ZINC05161338