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MMsINC code: MMs01317506

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NC(CC(O)=O)c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N2O5S/c1-12(20)18-14-7-9-15(10-8-14)25(23,24)19-16(11-17(21)22)13-5-3-2-4-6-13/h2-10,16,19H,11H2,1H3,(H,18,20)(H,21,22)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3409 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.07797	SlogP: 2.2348	Reactive groups: 0

Topological Properties
Globularity: 0.105606	Sterimol/B1: 3.35237	Sterimol/B2: 3.72863	Sterimol/B3: 5.54251
Sterimol/B4: 5.89619	Sterimol/L: 17.5341

Surface and Volume Properties
Accessible surface: 579.543	Positive charged surface: 328.962	Negative charged surface: 250.581	Volume: 318.25
Hydrophobic surface: 389.039	Hydrophilic surface: 190.504

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

MMs01317507
ENAMINE-ZINC03228213