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MMsINC code: MMs02166655

Type: Neutral
Formula: C₂₂H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N1CCCN(CC1)CCc1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C22H25N3O2S/c26-28(27,21-11-4-9-20-10-5-13-23-22(20)21)25-15-6-14-24(17-18-25)16-12-19-7-2-1-3-8-19/h1-5,7-11,13H,6,12,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6115 kcal/mol

Physical Properties
Molecular Weight: 395.527 g/mol	logS: -3.96485	SlogP: 3.17387	Reactive groups: 0

Topological Properties
Globularity: 0.0425832	Sterimol/B1: 3.65779	Sterimol/B2: 3.93376	Sterimol/B3: 4.6799
Sterimol/B4: 4.98419	Sterimol/L: 19.7298

Surface and Volume Properties
Accessible surface: 639.945	Positive charged surface: 406.58	Negative charged surface: 228.775	Volume: 376.375
Hydrophobic surface: 585.166	Hydrophilic surface: 54.779

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs02166656
MAYBRIDGE-ZINC04324541