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MMsINC code: MMs00753342

Type: Neutral
Formula: C₁₇H₁₅N₃O₆S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.285 kcal/mol

Physical Properties
Molecular Weight: 389.388 g/mol	logS: -5.78884	SlogP: 2.73682	Reactive groups: 0

Topological Properties
Globularity: 0.033999	Sterimol/B1: 2.54998	Sterimol/B2: 3.68585	Sterimol/B3: 4.11196
Sterimol/B4: 7.61987	Sterimol/L: 17.5963

Surface and Volume Properties
Accessible surface: 598.762	Positive charged surface: 330.546	Negative charged surface: 268.216	Volume: 324.375
Hydrophobic surface: 340.151	Hydrophilic surface: 258.611

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

MMs00753343
CHEMBRIDGE-ZINC03461536