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MMsINC code: MMs00431480

Type: Ionized
Formula: C₂₀H₂₇N₂O₅S-

SMILES:

S(=O)(=O)(N(CC(=O)N1CCCCC1)C1CCCCC1)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C20H28N2O5S/c23-19(21-13-5-2-6-14-21)15-22(17-7-3-1-4-8-17)28(26,27)18-11-9-16(10-12-18)20(24)25/h9-12,17H,1-8,13-15H2,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5559 kcal/mol

Physical Properties
Molecular Weight: 407.511 g/mol	logS: -3.82016	SlogP: 1.386	Reactive groups: 0

Topological Properties
Globularity: 0.163273	Sterimol/B1: 4.45516	Sterimol/B2: 4.62297	Sterimol/B3: 4.87598
Sterimol/B4: 9.01552	Sterimol/L: 14.882

Surface and Volume Properties
Accessible surface: 636.709	Positive charged surface: 401.368	Negative charged surface: 235.34	Volume: 379.5
Hydrophobic surface: 472.203	Hydrophilic surface: 164.506

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

MMs00431479
ASINEX-ZINC05002169