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MMsINC code: MMs00263854

Type: Neutral
Formula: C₁₆H₁₆N₂O₄S

SMILES:

S1C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(O)=O)=C(C1)C

InChI:

InChI=1/C16H16N2O4S/c1-9-8-23-15-12(14(20)18(15)13(9)16(21)22)17-11(19)7-10-5-3-2-4-6-10/h2-6,12,15H,7-8H2,1H3,(H,17,19)(H,21,22)/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.216 kcal/mol

Physical Properties
Molecular Weight: 332.38 g/mol	logS: -3.41351	SlogP: 0.98757	Reactive groups: 0

Topological Properties
Globularity: 0.0518769	Sterimol/B1: 2.33224	Sterimol/B2: 3.84371	Sterimol/B3: 4.76828
Sterimol/B4: 4.96153	Sterimol/L: 17.0235

Surface and Volume Properties
Accessible surface: 549.934	Positive charged surface: 304.724	Negative charged surface: 210.019	Volume: 292.625
Hydrophobic surface: 354.665	Hydrophilic surface: 195.269

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00263855
ASINEX-ZINC02106626