MMsINC Database Search


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MMsINC code: MMs00691373

Type: Neutral
Formula: C₂₃H₁₉N₃O₂S

SMILES:

S1\C(\NC(=O)C1(c1ccccc1)c1ccccc1)=N/N=C/c1ccc(OC)cc1

InChI:

InChI=1/C23H19N3O2S/c1-28-20-14-12-17(13-15-20)16-24-26-22-25-21(27)23(29-22,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-16H,1H3,(H,25,26,27)/b24-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.679 kcal/mol

Physical Properties
Molecular Weight: 401.49 g/mol	logS: -7.03519	SlogP: 4.5034	Reactive groups: 0

Topological Properties
Globularity: 0.148142	Sterimol/B1: 2.01058	Sterimol/B2: 5.63634	Sterimol/B3: 6.27618
Sterimol/B4: 7.41073	Sterimol/L: 17.2223

Surface and Volume Properties
Accessible surface: 680.297	Positive charged surface: 399.456	Negative charged surface: 280.842	Volume: 378.875
Hydrophobic surface: 551.363	Hydrophilic surface: 128.934

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