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MMsINC code: MMs02038388

Type: Neutral
Formula: C₂₀H₁₉NO₆S

SMILES:

S(=O)(=O)(NCCCCCC(O)=O)c1c2c(ccc1)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C20H19NO6S/c22-17(23)11-2-1-5-12-21-28(26,27)16-10-6-9-15-18(16)20(25)14-8-4-3-7-13(14)19(15)24/h3-4,6-10,21H,1-2,5,11-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4858 kcal/mol

Physical Properties
Molecular Weight: 401.439 g/mol	logS: -4.20605	SlogP: 2.3853	Reactive groups: 0

Topological Properties
Globularity: 0.120412	Sterimol/B1: 2.50684	Sterimol/B2: 3.79449	Sterimol/B3: 5.32055
Sterimol/B4: 9.42771	Sterimol/L: 16.7466

Surface and Volume Properties
Accessible surface: 638.324	Positive charged surface: 369.741	Negative charged surface: 268.583	Volume: 347.625
Hydrophobic surface: 423.653	Hydrophilic surface: 214.671

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs02038389
IFLAB-ZINC04305375