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MMsINC code: MMs01817496

Type: Neutral
Formula: C₂₁H₁₉N₃O₃S

SMILES:

S(Cc1cc(ccc1OC)\C=N\NC(=O)c1ccccc1O)c1ncccc1

InChI:

InChI=1/C21H19N3O3S/c1-27-19-10-9-15(12-16(19)14-28-20-8-4-5-11-22-20)13-23-24-21(26)17-6-2-3-7-18(17)25/h2-13,25H,14H2,1H3,(H,24,26)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.482 kcal/mol

Physical Properties
Molecular Weight: 393.467 g/mol	logS: -5.069	SlogP: 4.1184	Reactive groups: 0

Topological Properties
Globularity: 0.0196606	Sterimol/B1: 1.969	Sterimol/B2: 3.78293	Sterimol/B3: 3.91644
Sterimol/B4: 9.29288	Sterimol/L: 21.5018

Surface and Volume Properties
Accessible surface: 697.936	Positive charged surface: 446.994	Negative charged surface: 250.942	Volume: 367.375
Hydrophobic surface: 542.376	Hydrophilic surface: 155.56

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: no related molecules available.