MMsINC Database Search


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MMsINC code: MMs02798524

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

s1cccc1CNC(=O)c1ccc(nc1)Nc1ccccc1OCC

InChI:

InChI=1/C19H19N3O2S/c1-2-24-17-8-4-3-7-16(17)22-18-10-9-14(12-20-18)19(23)21-13-15-6-5-11-25-15/h3-12H,2,13H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9056 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -4.15661	SlogP: 4.4818	Reactive groups: 0

Topological Properties
Globularity: 0.0384838	Sterimol/B1: 3.12924	Sterimol/B2: 4.21124	Sterimol/B3: 4.42501
Sterimol/B4: 6.65796	Sterimol/L: 18.7032

Surface and Volume Properties
Accessible surface: 645.441	Positive charged surface: 387.008	Negative charged surface: 258.433	Volume: 336.5
Hydrophobic surface: 545.539	Hydrophilic surface: 99.902

Pharmacophoric Properties
Hydrogen bond donors: 2	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.