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MMsINC code: MMs00677964

Type: Neutral
Formula: C₂₁H₁₆N₂O₂S

SMILES:

s1c2c(nc1-c1cc(NC(=O)c3ccccc3OC)ccc1)cccc2

InChI:

InChI=1/C21H16N2O2S/c1-25-18-11-4-2-9-16(18)20(24)22-15-8-6-7-14(13-15)21-23-17-10-3-5-12-19(17)26-21/h2-13H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.199 kcal/mol

Physical Properties
Molecular Weight: 360.437 g/mol	logS: -6.77602	SlogP: 5.2242	Reactive groups: 0

Topological Properties
Globularity: 0.0241646	Sterimol/B1: 2.0749	Sterimol/B2: 2.14961	Sterimol/B3: 4.26419
Sterimol/B4: 9.6729	Sterimol/L: 18.4302

Surface and Volume Properties
Accessible surface: 627.981	Positive charged surface: 365.658	Negative charged surface: 262.323	Volume: 338.125
Hydrophobic surface: 566.65	Hydrophilic surface: 61.331

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.