MMsINC Database Search


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MMsINC code: MMs01750659

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1CCCCC1C)C)-c1ccccc1

InChI:

InChI=1/C19H21N3OS/c1-13-8-6-7-11-21(13)18(23)17-12-16-14(2)20-22(19(16)24-17)15-9-4-3-5-10-15/h3-5,9-10,12-13H,6-8,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.164 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -5.39153	SlogP: 4.41002	Reactive groups: 0

Topological Properties
Globularity: 0.0453104	Sterimol/B1: 2.02522	Sterimol/B2: 2.77915	Sterimol/B3: 3.97234
Sterimol/B4: 9.5724	Sterimol/L: 15.9271

Surface and Volume Properties
Accessible surface: 583.428	Positive charged surface: 357.751	Negative charged surface: 219.385	Volume: 327.375
Hydrophobic surface: 533.009	Hydrophilic surface: 50.419

Pharmacophoric Properties
Hydrogen bond donors: 0	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.