MMsINC Database Search


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MMsINC code: MMs02085856

Type: Neutral
Formula: C₁₉H₁₉N₃O₂S

SMILES:

s1cccc1NC(=O)N1CCn2c(ccc2)C1c1ccc(OC)cc1

InChI:

InChI=1/C19H19N3O2S/c1-24-15-8-6-14(7-9-15)18-16-4-2-10-21(16)11-12-22(18)19(23)20-17-5-3-13-25-17/h2-10,13,18H,11-12H2,1H3,(H,20,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4074 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -3.51238	SlogP: 4.5572	Reactive groups: 0

Topological Properties
Globularity: 0.15807	Sterimol/B1: 2.29137	Sterimol/B2: 2.51425	Sterimol/B3: 5.49291
Sterimol/B4: 10.4015	Sterimol/L: 14.7733

Surface and Volume Properties
Accessible surface: 579.293	Positive charged surface: 383.02	Negative charged surface: 196.273	Volume: 330
Hydrophobic surface: 529.974	Hydrophilic surface: 49.319

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.