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MMsINC code: MMs00753343

Type: Ionized
Formula: C₁₇H₁₄N₃O₆S-

SMILES:

S=C(Nc1cc(ccc1OC)C(=O)[O-])NC(=O)c1cccc([N+](=O)[O-])c1C

InChI:

InChI=1/C17H15N3O6S/c1-9-11(4-3-5-13(9)20(24)25)15(21)19-17(27)18-12-8-10(16(22)23)6-7-14(12)26-2/h3-8H,1-2H3,(H,22,23)(H2,18,19,21,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0712 kcal/mol

Physical Properties
Molecular Weight: 388.38 g/mol	logS: -6.04929	SlogP: 1.40212	Reactive groups: 0

Topological Properties
Globularity: 0.0426154	Sterimol/B1: 3.54386	Sterimol/B2: 3.59054	Sterimol/B3: 4.92751
Sterimol/B4: 7.7525	Sterimol/L: 17.431

Surface and Volume Properties
Accessible surface: 625.395	Positive charged surface: 292.134	Negative charged surface: 333.261	Volume: 332.25
Hydrophobic surface: 355.224	Hydrophilic surface: 270.171

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00753342
CHEMBRIDGE-ZINC03461536