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MMsINC code: MMs00565594

Type: Neutral
Formula: C₂₃H₂₉N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C)c1ccc(NC(=O)CN2CCc3c(C2)cccc3)cc1

InChI:

InChI=1/C23H29N3O3S/c1-18-10-14-26(15-11-18)30(28,29)22-8-6-21(7-9-22)24-23(27)17-25-13-12-19-4-2-3-5-20(19)16-25/h2-9,18H,10-17H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6364 kcal/mol

Physical Properties
Molecular Weight: 427.569 g/mol	logS: -4.61956	SlogP: 3.37037	Reactive groups: 0

Topological Properties
Globularity: 0.0490061	Sterimol/B1: 2.98938	Sterimol/B2: 4.0472	Sterimol/B3: 4.8729
Sterimol/B4: 5.67044	Sterimol/L: 21.7165

Surface and Volume Properties
Accessible surface: 711.952	Positive charged surface: 477.877	Negative charged surface: 234.075	Volume: 407.5
Hydrophobic surface: 595.581	Hydrophilic surface: 116.371

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00565595
CHEMBLOCK-ZINC04625756