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MMsINC code: MMs02235404

Type: Neutral
Formula: C₁₇H₁₄N₂O₅S

SMILES:

S(O)(=O)(=O)c1cc(O)c2c(cc(NC(=O)c3cc(N)ccc3)cc2)c1

InChI:

InChI=1/C17H14N2O5S/c18-12-3-1-2-10(6-12)17(21)19-13-4-5-15-11(7-13)8-14(9-16(15)20)25(22,23)24/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)=82.178 kcal/mol

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

Topological Properties
Globularity: 0.0243405	Sterimol/B1: 2.097	Sterimol/B2: 2.8414	Sterimol/B3: 4.20491
Sterimol/B4: 6.69982	Sterimol/L: 18.3322

Surface and Volume Properties
Accessible surface: 572.691	Positive charged surface: 286.575	Negative charged surface: 274.439	Volume: 299.875
Hydrophobic surface: 311.452	Hydrophilic surface: 261.239

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

MMs02235405
NCID-ZINC01577003