MMsINC Database Search


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MMsINC code: MMs00065771

Type: Neutral
Formula: C₁₅H₉N₃OS

SMILES:

S\1c2n(c3c(n2)cccc3)C(=O)/C/1=C/c1ccncc1

InChI:

InChI=1/C15H9N3OS/c19-14-13(9-10-5-7-16-8-6-10)20-15-17-11-3-1-2-4-12(11)18(14)15/h1-9H/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1655 kcal/mol

Physical Properties
Molecular Weight: 279.323 g/mol	logS: -4.3433	SlogP: 3.2183	Reactive groups: 0

Topological Properties
Globularity: 0.0304846	Sterimol/B1: 2.5849	Sterimol/B2: 3.19366	Sterimol/B3: 3.42546
Sterimol/B4: 6.11338	Sterimol/L: 14.818

Surface and Volume Properties
Accessible surface: 474.405	Positive charged surface: 263.82	Negative charged surface: 210.585	Volume: 248.625
Hydrophobic surface: 398.993	Hydrophilic surface: 75.412

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00065772
ASINEX-ZINC00053239