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MMsINC code: MMs02899147

Type: Ionized
Formula: C₁₅H₉N₃O₆S-2

SMILES:

S(=O)(=O)([O-])c1cc(Nc2ncnc3c2c(ccc3)C(=O)[O-])c(O)cc1

InChI:

InChI=1/C15H11N3O6S/c19-12-5-4-8(25(22,23)24)6-11(12)18-14-13-9(15(20)21)2-1-3-10(13)16-7-17-14/h1-7,19H,(H,20,21)(H,16,17,18)(H,22,23,24)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.6887 kcal/mol

Physical Properties
Molecular Weight: 359.318 g/mol	logS: -4.05549	SlogP: 0.3466	Reactive groups: 0

Topological Properties
Globularity: 0.0186222	Sterimol/B1: 2.78729	Sterimol/B2: 3.34686	Sterimol/B3: 5.12745
Sterimol/B4: 5.3426	Sterimol/L: 15.473

Surface and Volume Properties
Accessible surface: 511.015	Positive charged surface: 213.852	Negative charged surface: 292.017	Volume: 279.25
Hydrophobic surface: 248.541	Hydrophilic surface: 262.474

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 5	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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Parent related molecule:

MMs02899146
PUBCHEM-ZINC02548284