MMsINC Database Search


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MMsINC code: MMs03615225

Type: Neutral
Formula: C₂₂H₂₇N₃OS

SMILES:

s1c2n(nc(c2cc1C(=O)NC1CCCCCCC1)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.296 kcal/mol

Physical Properties
Molecular Weight: 381.544 g/mol	logS: -7.39166	SlogP: 5.54654	Reactive groups: 0

Topological Properties
Globularity: 0.0451168	Sterimol/B1: 3.14277	Sterimol/B2: 3.6483	Sterimol/B3: 4.75998
Sterimol/B4: 7.78905	Sterimol/L: 19.0756

Surface and Volume Properties
Accessible surface: 674.07	Positive charged surface: 404.325	Negative charged surface: 263.611	Volume: 377.375
Hydrophobic surface: 625.882	Hydrophilic surface: 48.188

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.