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MMsINC code: MMs02305871

Type: Neutral
Formula: C₁₇H₁₄N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(NC(=O)c2ccc(N)cc2)c2c(c1)cccc2O

InChI:

InChI=1/C17H14N2O5S/c18-12-6-4-10(5-7-12)17(21)19-14-9-13(25(22,23)24)8-11-2-1-3-15(20)16(11)14/h1-9,20H,18H2,(H,19,21)(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.751 kcal/mol

Physical Properties
Molecular Weight: 358.374 g/mol	logS: -4.64175	SlogP: 2.0609	Reactive groups: 0

Topological Properties
Globularity: 0.0189087	Sterimol/B1: 2.47792	Sterimol/B2: 2.80005	Sterimol/B3: 3.15047
Sterimol/B4: 9.13736	Sterimol/L: 15.5134

Surface and Volume Properties
Accessible surface: 560.512	Positive charged surface: 283.068	Negative charged surface: 266.373	Volume: 298.25
Hydrophobic surface: 319.724	Hydrophilic surface: 240.788

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

MMs02305872
NCID-ZINC01669801