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MMsINC code: MMs00438672

Type: Neutral
Formula: C₂₂H₂₇N₃O₂S

SMILES:

S=C(NC(=O)C(c1ccccc1)c1ccccc1)NCCCN1CCOCC1

InChI:

InChI=1/C22H27N3O2S/c26-21(24-22(28)23-12-7-13-25-14-16-27-17-15-25)20(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,20H,7,12-17H2,(H2,23,24,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.071 kcal/mol

Physical Properties
Molecular Weight: 397.543 g/mol	logS: -5.08957	SlogP: 2.5315	Reactive groups: 0

Topological Properties
Globularity: 0.0574661	Sterimol/B1: 2.46066	Sterimol/B2: 3.35237	Sterimol/B3: 4.98586
Sterimol/B4: 8.47396	Sterimol/L: 20.2358

Surface and Volume Properties
Accessible surface: 710.356	Positive charged surface: 481.934	Negative charged surface: 228.422	Volume: 391.75
Hydrophobic surface: 591.91	Hydrophilic surface: 118.446

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00438673
ASINEX-ZINC05027251