MMsINC Database Search


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MMsINC code: MMs01862228

Type: Neutral
Formula: C₂₂H₂₇N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CCCCCCC1)C)-c1ccccc1C

InChI:

InChI=1/C22H27N3OS/c1-15-10-8-9-13-19(15)25-22-18(16(2)24-25)14-20(27-22)21(26)23-17-11-6-4-3-5-7-12-17/h8-10,13-14,17H,3-7,11-12H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.699 kcal/mol

Physical Properties
Molecular Weight: 381.544 g/mol	logS: -7.07821	SlogP: 5.54654	Reactive groups: 0

Topological Properties
Globularity: 0.0577133	Sterimol/B1: 2.39025	Sterimol/B2: 5.40969	Sterimol/B3: 5.67521
Sterimol/B4: 5.87312	Sterimol/L: 17.7477

Surface and Volume Properties
Accessible surface: 666.512	Positive charged surface: 401.268	Negative charged surface: 259.316	Volume: 378.125
Hydrophobic surface: 622.905	Hydrophilic surface: 43.607

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.