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MMsINC code: MMs00827075

Type: Neutral
Formula: C₁₄H₁₆N₂O₅S

SMILES:

S(C1CC(=O)N(CCCOC)C1=O)c1ncccc1C(O)=O

InChI:

InChI=1/C14H16N2O5S/c1-21-7-3-6-16-11(17)8-10(13(16)18)22-12-9(14(19)20)4-2-5-15-12/h2,4-5,10H,3,6-8H2,1H3,(H,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.3007 kcal/mol

Physical Properties
Molecular Weight: 324.357 g/mol	logS: -2.25786	SlogP: 1.0359	Reactive groups: 0

Topological Properties
Globularity: 0.142999	Sterimol/B1: 2.18541	Sterimol/B2: 4.12903	Sterimol/B3: 5.25405
Sterimol/B4: 7.95028	Sterimol/L: 14.9806

Surface and Volume Properties
Accessible surface: 556.9	Positive charged surface: 395.276	Negative charged surface: 161.624	Volume: 284.375
Hydrophobic surface: 371.149	Hydrophilic surface: 185.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs00827076
CHEMBRIDGE-ZINC05016024