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ASINEX-ZINC05018984

MMsINC code: MMs00437527

Type: Ionized
Formula: C₂₃H₂₈N₃O₃S+

SMILES:

S(C)c1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C23H27N3O3S/c1-30-20-9-7-18(8-10-20)17-21(25-22(27)19-5-3-2-4-6-19)23(28)24-11-12-26-13-15-29-16-14-26/h2-10,17H,11-16H2,1H3,(H,24,28)(H,25,27)/p+1/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.787 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 426.561 g/mol	logS: -5.22923	SlogP: 1.2107	Reactive groups: 0

Topological Properties
Globularity: 0.0519003	Sterimol/B1: 2.11547	Sterimol/B2: 3.18757	Sterimol/B3: 4.21597
Sterimol/B4: 11.7419	Sterimol/L: 19.6877

Surface and Volume Properties
Accessible surface: 747.019	Positive charged surface: 501.764	Negative charged surface: 245.256	Volume: 422.375
Hydrophobic surface: 615.277	Hydrophilic surface: 131.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00437526
ASINEX-ZINC05018984