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MMsINC code: MMs00738435

Type: Neutral
Formula: C₁₇H₁₃N₃O₅S

SMILES:

S=C1N\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N1c1ccc(OC)cc1

InChI:

InChI=1/C17H13N3O5S/c1-25-12-5-3-11(4-6-12)19-16(22)13(18-17(19)26)8-10-2-7-15(21)14(9-10)20(23)24/h2-9,21H,1H3,(H,18,26)/b13-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.244 kcal/mol

Physical Properties
Molecular Weight: 371.373 g/mol	logS: -5.91124	SlogP: 2.5712	Reactive groups: 0

Topological Properties
Globularity: 0.0193336	Sterimol/B1: 3.31943	Sterimol/B2: 3.548	Sterimol/B3: 3.86774
Sterimol/B4: 5.46453	Sterimol/L: 19.8564

Surface and Volume Properties
Accessible surface: 594.158	Positive charged surface: 296.853	Negative charged surface: 297.305	Volume: 313.25
Hydrophobic surface: 347.52	Hydrophilic surface: 246.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.