MMsINC Database Search


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MMsINC code: MMs01741921

Type: Neutral
Formula: C₁₉H₁₅N₃OS

SMILES:

s1cc(nc1/C(=C/Nc1cc(OC)ccc1)/C#N)-c1ccccc1

InChI:

InChI=1/C19H15N3OS/c1-23-17-9-5-8-16(10-17)21-12-15(11-20)19-22-18(13-24-19)14-6-3-2-4-7-14/h2-10,12-13,21H,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.1454 kcal/mol

Physical Properties
Molecular Weight: 333.415 g/mol	logS: -4.75578	SlogP: 4.79528	Reactive groups: 0

Topological Properties
Globularity: 0.00140942	Sterimol/B1: 2.37463	Sterimol/B2: 2.37547	Sterimol/B3: 4.71139
Sterimol/B4: 4.78388	Sterimol/L: 20.7333

Surface and Volume Properties
Accessible surface: 603.297	Positive charged surface: 316.682	Negative charged surface: 286.615	Volume: 319.375
Hydrophobic surface: 503.759	Hydrophilic surface: 99.538

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.