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MMsINC code: MMs02681761

Type: Neutral
Formula: C₁₅H₁₁N₃O₂S

SMILES:

S=C1N=C(Nc2cc(ccc2)C(O)=O)c2c(N1)cccc2

InChI:

InChI=1/C15H11N3O2S/c19-14(20)9-4-3-5-10(8-9)16-13-11-6-1-2-7-12(11)17-15(21)18-13/h1-8H,(H,19,20)(H2,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4947 kcal/mol

Physical Properties
Molecular Weight: 297.338 g/mol	logS: -5.06089	SlogP: 2.9539	Reactive groups: 0

Topological Properties
Globularity: 0.0301545	Sterimol/B1: 2.30679	Sterimol/B2: 3.10681	Sterimol/B3: 4.1172
Sterimol/B4: 7.34066	Sterimol/L: 14.7199

Surface and Volume Properties
Accessible surface: 494.68	Positive charged surface: 254.016	Negative charged surface: 240.664	Volume: 262.875
Hydrophobic surface: 290.964	Hydrophilic surface: 203.716

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs02681762
PUBCHEM-ZINC00424985