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MMsINC code: MMs01577235

Type: Neutral
Formula: C₁₇H₁₁N₃O₂S

SMILES:

s1c2c(nc1/C(=C/Nc1ccccc1C(O)=O)/C#N)cccc2

InChI:

InChI=1/C17H11N3O2S/c18-9-11(16-20-14-7-3-4-8-15(14)23-16)10-19-13-6-2-1-5-12(13)17(21)22/h1-8,10,19H,(H,21,22)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9198 kcal/mol

Physical Properties
Molecular Weight: 321.36 g/mol	logS: -4.0951	SlogP: 3.97108	Reactive groups: 0

Topological Properties
Globularity: 0.000725316	Sterimol/B1: 2.2258	Sterimol/B2: 2.24771	Sterimol/B3: 3.0309
Sterimol/B4: 7.50244	Sterimol/L: 16.7966

Surface and Volume Properties
Accessible surface: 551.622	Positive charged surface: 272.939	Negative charged surface: 278.684	Volume: 286.75
Hydrophobic surface: 373.382	Hydrophilic surface: 178.24

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01577236
ENAMINE-ZINC05023913