MMsINC Database Search


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MMsINC code: MMs01248542

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)=95.4991 kcal/mol

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

Topological Properties
Globularity: 0.070605	Sterimol/B1: 2.63702	Sterimol/B2: 4.46149	Sterimol/B3: 4.50398
Sterimol/B4: 6.79881	Sterimol/L: 15.9389

Surface and Volume Properties
Accessible surface: 544.323	Positive charged surface: 283.482	Negative charged surface: 260.84	Volume: 289.25
Hydrophobic surface: 362.539	Hydrophilic surface: 181.784

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

MMs01248543
ENAMINE-ZINC02205764