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MMsINC code: MMs02131867

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S(C1CC(=O)N(C1=O)c1cc(ccc1)C(O)=O)c1ccccc1N

InChI:

InChI=1/C17H14N2O4S/c18-12-6-1-2-7-13(12)24-14-9-15(20)19(16(14)21)11-5-3-4-10(8-11)17(22)23/h1-8,14H,9,18H2,(H,22,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9914 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -4.40507	SlogP: 2.3912	Reactive groups: 0

Topological Properties
Globularity: 0.108858	Sterimol/B1: 2.36761	Sterimol/B2: 2.91152	Sterimol/B3: 5.23759
Sterimol/B4: 7.15346	Sterimol/L: 16.3277

Surface and Volume Properties
Accessible surface: 560.426	Positive charged surface: 306.365	Negative charged surface: 254.061	Volume: 298.25
Hydrophobic surface: 328.075	Hydrophilic surface: 232.351

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02131868
MAYBRIDGE-ZINC00101706