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MMsINC code: MMs01384055

Type: Neutral
Formula: C₂₂H₂₇N₃OS

SMILES:

S(C)c1ccccc1NC(=O)CN1CCN(CC1)C\C=C\c1ccccc1

InChI:

InChI=1/C22H27N3OS/c1-27-21-12-6-5-11-20(21)23-22(26)18-25-16-14-24(15-17-25)13-7-10-19-8-3-2-4-9-19/h2-12H,13-18H2,1H3,(H,23,26)/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.795 kcal/mol

Physical Properties
Molecular Weight: 381.544 g/mol	logS: -4.82671	SlogP: 3.678	Reactive groups: 0

Topological Properties
Globularity: 0.06297	Sterimol/B1: 2.54832	Sterimol/B2: 3.76793	Sterimol/B3: 7.05921
Sterimol/B4: 7.29131	Sterimol/L: 20.8254

Surface and Volume Properties
Accessible surface: 700.895	Positive charged surface: 451.782	Negative charged surface: 249.112	Volume: 387.875
Hydrophobic surface: 618.766	Hydrophilic surface: 82.129

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01384056
ENAMINE-ZINC03342581