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MMsINC code: MMs00749659

Type: Neutral
Formula: C₁₆H₁₃N₃O₆S

SMILES:

S=C(Nc1cc(ccc1OC)C(O)=O)NC(=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H13N3O6S/c1-25-13-7-6-9(15(21)22)8-11(13)17-16(26)18-14(20)10-4-2-3-5-12(10)19(23)24/h2-8H,1H3,(H,21,22)(H2,17,18,20,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.412 kcal/mol

Physical Properties
Molecular Weight: 375.361 g/mol	logS: -5.62837	SlogP: 2.4284	Reactive groups: 0

Topological Properties
Globularity: 0.0140696	Sterimol/B1: 2.31954	Sterimol/B2: 2.50257	Sterimol/B3: 3.6435
Sterimol/B4: 9.01595	Sterimol/L: 16.3216

Surface and Volume Properties
Accessible surface: 588.704	Positive charged surface: 321.379	Negative charged surface: 267.325	Volume: 308.875
Hydrophobic surface: 327.188	Hydrophilic surface: 261.516

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00749660
CHEMBRIDGE-ZINC03000938