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MMsINC code: MMs00426829

Type: Neutral
Formula: C₁₄H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC(CCCC)C(O)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H20N2O5S/c1-3-4-5-13(14(18)19)16-22(20,21)12-8-6-11(7-9-12)15-10(2)17/h6-9,13,16H,3-5H2,1-2H3,(H,15,17)(H,18,19)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.0049 kcal/mol

Physical Properties
Molecular Weight: 328.389 g/mol	logS: -2.98757	SlogP: 1.5667	Reactive groups: 0

Topological Properties
Globularity: 0.0498056	Sterimol/B1: 3.14974	Sterimol/B2: 3.75007	Sterimol/B3: 4.38268
Sterimol/B4: 5.16739	Sterimol/L: 18.688

Surface and Volume Properties
Accessible surface: 563.168	Positive charged surface: 345.196	Negative charged surface: 217.971	Volume: 292.25
Hydrophobic surface: 346.157	Hydrophilic surface: 217.011

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00426830
ASINEX-ZINC04996504