MMsINC Database Search


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MMsINC code: MMs01750316

Type: Neutral
Formula: C₁₉H₂₁N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)N1CCCCC1)C)-c1ccc(cc1)C

InChI:

InChI=1/C19H21N3OS/c1-13-6-8-15(9-7-13)22-19-16(14(2)20-22)12-17(24-19)18(23)21-10-4-3-5-11-21/h6-9,12H,3-5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.438 kcal/mol

Physical Properties
Molecular Weight: 339.463 g/mol	logS: -5.53824	SlogP: 4.32994	Reactive groups: 0

Topological Properties
Globularity: 0.0683652	Sterimol/B1: 2.42008	Sterimol/B2: 3.59468	Sterimol/B3: 3.68917
Sterimol/B4: 9.43717	Sterimol/L: 16.8126

Surface and Volume Properties
Accessible surface: 599.534	Positive charged surface: 371.165	Negative charged surface: 222.67	Volume: 329.625
Hydrophobic surface: 553.238	Hydrophilic surface: 46.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.