MMsINC Database Search


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MMsINC code: MMs00198633

Type: Neutral
Formula: C₂₂H₃₀N₂O₄S

SMILES:

S(=O)(=O)(N(CC(O)CN1CCCCC1)c1ccc(OC)cc1)c1ccc(cc1)C

InChI:

InChI=1/C22H30N2O4S/c1-18-6-12-22(13-7-18)29(26,27)24(19-8-10-21(28-2)11-9-19)17-20(25)16-23-14-4-3-5-15-23/h6-13,20,25H,3-5,14-17H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6106 kcal/mol

Physical Properties
Molecular Weight: 418.558 g/mol	logS: -4.0961	SlogP: 3.04572	Reactive groups: 0

Topological Properties
Globularity: 0.0908522	Sterimol/B1: 2.26226	Sterimol/B2: 2.86847	Sterimol/B3: 5.36142
Sterimol/B4: 12.0488	Sterimol/L: 17.4797

Surface and Volume Properties
Accessible surface: 705.947	Positive charged surface: 498.421	Negative charged surface: 207.526	Volume: 404.625
Hydrophobic surface: 625.291	Hydrophilic surface: 80.656

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00198634
ASINEX-ZINC00864172