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MMsINC code: MMs00315434

Type: Ionized
Formula: C₁₅H₁₀N₃O₃S-

SMILES:

s1cc(nc1Nc1cc(C(=O)[O-])c(O)cc1)-c1ncccc1

InChI:

InChI=1/C15H11N3O3S/c19-13-5-4-9(7-10(13)14(20)21)17-15-18-12(8-22-15)11-3-1-2-6-16-11/h1-8,19H,(H,17,18)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6901 kcal/mol

Physical Properties
Molecular Weight: 312.329 g/mol	logS: -3.45031	SlogP: 2.0178	Reactive groups: 0

Topological Properties
Globularity: 0.0130248	Sterimol/B1: 2.26981	Sterimol/B2: 3.1264	Sterimol/B3: 3.3701
Sterimol/B4: 5.58309	Sterimol/L: 17.7169

Surface and Volume Properties
Accessible surface: 522.622	Positive charged surface: 263.737	Negative charged surface: 258.885	Volume: 269.25
Hydrophobic surface: 352.934	Hydrophilic surface: 169.688

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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:

MMs00315433
ASINEX-ZINC04178377