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MMsINC code: MMs00313492

Type: Neutral
Formula: C₁₈H₁₃N₅O₃S

SMILES:

S(CC(=O)Nc1cc(ccc1)C(O)=O)c1nc2[nH]c3c(c2nn1)cccc3

InChI:

InChI=1/C18H13N5O3S/c24-14(19-11-5-3-4-10(8-11)17(25)26)9-27-18-21-16-15(22-23-18)12-6-1-2-7-13(12)20-16/h1-8H,9H2,(H,19,24)(H,25,26)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6218 kcal/mol

Physical Properties
Molecular Weight: 379.4 g/mol	logS: -6.73941	SlogP: 2.9351	Reactive groups: 0

Topological Properties
Globularity: 0.00867783	Sterimol/B1: 2.097	Sterimol/B2: 3.22092	Sterimol/B3: 3.44228
Sterimol/B4: 5.69558	Sterimol/L: 21.0408

Surface and Volume Properties
Accessible surface: 630.093	Positive charged surface: 333.37	Negative charged surface: 290.578	Volume: 326.5
Hydrophobic surface: 360.855	Hydrophilic surface: 269.238

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs00313493
ASINEX-ZINC04165828