MMsINC Database Search


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MMsINC code: MMs00315433

Type: Neutral
Formula: C₁₅H₁₁N₃O₃S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9886 kcal/mol

Physical Properties
Molecular Weight: 313.337 g/mol	logS: -3.18986	SlogP: 3.3525	Reactive groups: 0

Topological Properties
Globularity: 0.0171068	Sterimol/B1: 2.44006	Sterimol/B2: 2.8717	Sterimol/B3: 3.1909
Sterimol/B4: 5.63089	Sterimol/L: 17.5964

Surface and Volume Properties
Accessible surface: 531.558	Positive charged surface: 311.676	Negative charged surface: 219.883	Volume: 270.625
Hydrophobic surface: 343.814	Hydrophilic surface: 187.744

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00315434
ASINEX-ZINC04178377