MMsINC Database Search


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MMsINC code: MMs00357498

Type: Neutral
Formula: C₂₁H₁₆N₂O₃S

SMILES:

S(CC(O)=O)c1nc(cc(-c2ccccc2OC)c1C#N)-c1ccccc1

InChI:

InChI=1/C21H16N2O3S/c1-26-19-10-6-5-9-15(19)16-11-18(14-7-3-2-4-8-14)23-21(17(16)12-22)27-13-20(24)25/h2-11H,13H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8202 kcal/mol

Physical Properties
Molecular Weight: 376.436 g/mol	logS: -6.67811	SlogP: 4.47258	Reactive groups: 0

Topological Properties
Globularity: 0.104448	Sterimol/B1: 2.27066	Sterimol/B2: 5.37525	Sterimol/B3: 6.43718
Sterimol/B4: 8.18022	Sterimol/L: 14.9494

Surface and Volume Properties
Accessible surface: 631.64	Positive charged surface: 349.336	Negative charged surface: 274.678	Volume: 348
Hydrophobic surface: 431.564	Hydrophilic surface: 200.076

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00357499
ASINEX-ZINC04645096