MMsINC Database Search


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MMsINC code: MMs00140813

Type: Neutral
Formula: C₁₅H₁₁N₃O₃S

SMILES:

s1cc(nc1Nc1cc(O)c(cc1)C(O)=O)-c1ccncc1

InChI:

InChI=1/C15H11N3O3S/c19-13-7-10(1-2-11(13)14(20)21)17-15-18-12(8-22-15)9-3-5-16-6-4-9/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)=79.785 kcal/mol

Physical Properties
Molecular Weight: 313.337 g/mol	logS: -3.22106	SlogP: 3.3525	Reactive groups: 0

Topological Properties
Globularity: 0.0201043	Sterimol/B1: 2.47689	Sterimol/B2: 2.4821	Sterimol/B3: 3.514
Sterimol/B4: 5.59876	Sterimol/L: 17.6994

Surface and Volume Properties
Accessible surface: 526.056	Positive charged surface: 320.6	Negative charged surface: 205.456	Volume: 270.75
Hydrophobic surface: 337.266	Hydrophilic surface: 188.79

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

MMs00140814
ASINEX-ZINC00612918