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MMsINC code: MMs01537751

Type: Neutral
Formula: C₁₇H₁₃N₃O₆S

SMILES:

S1C(Nc2ccccc2C(O)=O)C(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C17H13N3O6S/c21-15-14(18-13-4-2-1-3-12(13)16(22)23)27-17(24)19(15)9-10-5-7-11(8-6-10)20(25)26/h1-8,14,18H,9H2,(H,22,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3126 kcal/mol

Physical Properties
Molecular Weight: 387.372 g/mol	logS: -5.24017	SlogP: 3.193	Reactive groups: 0

Topological Properties
Globularity: 0.0737203	Sterimol/B1: 3.41783	Sterimol/B2: 4.38483	Sterimol/B3: 5.0199
Sterimol/B4: 5.15876	Sterimol/L: 16.1118

Surface and Volume Properties
Accessible surface: 583.682	Positive charged surface: 261.999	Negative charged surface: 321.683	Volume: 319.125
Hydrophobic surface: 294.566	Hydrophilic surface: 289.116

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01537752
ENAMINE-ZINC04271909