MMsINC Database Search


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MMsINC code: MMs00379355

Type: Neutral
Formula: C₂₁H₁₈N₂O₂S

SMILES:

S(CC(OCc1ccccc1)=O)c1nc2c(cc1C#N)cc(cc2)CC

InChI:

InChI=1/C21H18N2O2S/c1-2-15-8-9-19-17(10-15)11-18(12-22)21(23-19)26-14-20(24)25-13-16-6-4-3-5-7-16/h3-11H,2,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0255 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -6.82222	SlogP: 4.77075	Reactive groups: 1

Topological Properties
Globularity: 0.03027	Sterimol/B1: 2.44164	Sterimol/B2: 2.77899	Sterimol/B3: 4.54436
Sterimol/B4: 9.49409	Sterimol/L: 19.2361

Surface and Volume Properties
Accessible surface: 667.843	Positive charged surface: 375.049	Negative charged surface: 287.615	Volume: 350.25
Hydrophobic surface: 484.121	Hydrophilic surface: 183.722

Pharmacophoric Properties
Hydrogen bond donors: 0	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.