MMsINC Database Search


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MMsINC code: MMs00443554

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S₂

SMILES:

s1c(C)c(S(=O)(=O)N(C)C)cc1C(=O)Nc1ccc(cc1)C(O)=O

InChI:

InChI=1/C15H16N2O5S2/c1-9-13(24(21,22)17(2)3)8-12(23-9)14(18)16-11-6-4-10(5-7-11)15(19)20/h4-8H,1-3H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3982 kcal/mol

Physical Properties
Molecular Weight: 368.434 g/mol	logS: -3.35789	SlogP: 2.25732	Reactive groups: 0

Topological Properties
Globularity: 0.024562	Sterimol/B1: 2.52702	Sterimol/B2: 2.90764	Sterimol/B3: 4.00769
Sterimol/B4: 6.68881	Sterimol/L: 19.1328

Surface and Volume Properties
Accessible surface: 579.158	Positive charged surface: 325.141	Negative charged surface: 254.017	Volume: 310
Hydrophobic surface: 385.797	Hydrophilic surface: 193.361

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00443555
ASINEX-ZINC06679514