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MMsINC code: MMs01987363

Type: Ionized
Formula: C₁₇H₁₄N₃O₆S-

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccccc1[N+](=O)[
O-]

InChI:

InChI=1/C17H15N3O6S/c21-17(22)14(9-11-10-18-13-6-2-1-5-12(11)13)19-27(25,26)16-8-4-3-7-15(16)20(23)24/h1-8,10,14,18-19H,9H2,(H,21,22)/p-1/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3068 kcal/mol

Physical Properties
Molecular Weight: 388.38 g/mol	logS: -4.38865	SlogP: 0.71557	Reactive groups: 0

Topological Properties
Globularity: 0.389671	Sterimol/B1: 2.70046	Sterimol/B2: 3.30822	Sterimol/B3: 5.58374
Sterimol/B4: 8.56076	Sterimol/L: 12.5054

Surface and Volume Properties
Accessible surface: 511.639	Positive charged surface: 237.225	Negative charged surface: 271.897	Volume: 322.125
Hydrophobic surface: 280.004	Hydrophilic surface: 231.635

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

MMs01987362
IFLAB-ZINC01871319