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MMsINC code: MMs00445071

Type: Neutral
Formula: C₁₅H₁₆N₂O₅S₂

SMILES:

s1cc(S(=O)(=O)NC(C(O)=O)c2ccccc2)cc1C(=O)NCC

InChI:

InChI=1/C15H16N2O5S2/c1-2-16-14(18)12-8-11(9-23-12)24(21,22)17-13(15(19)20)10-6-4-3-5-7-10/h3-9,13,17H,2H2,1H3,(H,16,18)(H,19,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9044 kcal/mol

Physical Properties
Molecular Weight: 368.434 g/mol	logS: -3.26661	SlogP: 1.6975	Reactive groups: 0

Topological Properties
Globularity: 0.0731915	Sterimol/B1: 3.11156	Sterimol/B2: 4.06116	Sterimol/B3: 4.3393
Sterimol/B4: 6.42481	Sterimol/L: 18.5013

Surface and Volume Properties
Accessible surface: 579.878	Positive charged surface: 299.093	Negative charged surface: 280.786	Volume: 309.625
Hydrophobic surface: 367.68	Hydrophilic surface: 212.198

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

MMs00445072
ASINEX-ZINC06681604