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MMsINC code: MMs00403492

Type: Neutral
Formula: C₁₉H₂₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCC(NC(=O)C2CCCCC2)CC1)c1ccc(cc1)C(O)=O

InChI:

InChI=1/C19H26N2O5S/c22-18(14-4-2-1-3-5-14)20-16-10-12-21(13-11-16)27(25,26)17-8-6-15(7-9-17)19(23)24/h6-9,14,16H,1-5,10-13H2,(H,20,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7408 kcal/mol

Physical Properties
Molecular Weight: 394.492 g/mol	logS: -3.84731	SlogP: 2.2344	Reactive groups: 0

Topological Properties
Globularity: 0.0982714	Sterimol/B1: 2.46729	Sterimol/B2: 5.20227	Sterimol/B3: 5.33248
Sterimol/B4: 6.3455	Sterimol/L: 15.9632

Surface and Volume Properties
Accessible surface: 637.055	Positive charged surface: 423.458	Negative charged surface: 213.598	Volume: 358.875
Hydrophobic surface: 452.082	Hydrophilic surface: 184.973

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00403493
ASINEX-ZINC04910367