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MMsINC code: MMs01266625

Type: Neutral
Formula: C₁₆H₁₆N₂O₅S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(O)=O)c1ccc(cc1)CNC(=O)C

InChI:

InChI=1/C16H16N2O5S/c1-11(19)17-10-12-2-8-15(9-3-12)24(22,23)18-14-6-4-13(5-7-14)16(20)21/h2-9,18H,10H2,1H3,(H,17,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.6798 kcal/mol

Physical Properties
Molecular Weight: 348.379 g/mol	logS: -3.16961	SlogP: 2.0881	Reactive groups: 0

Topological Properties
Globularity: 0.0745284	Sterimol/B1: 3.02382	Sterimol/B2: 4.28429	Sterimol/B3: 4.34508
Sterimol/B4: 6.79112	Sterimol/L: 16.8024

Surface and Volume Properties
Accessible surface: 583.434	Positive charged surface: 330.67	Negative charged surface: 252.764	Volume: 302.875
Hydrophobic surface: 343.736	Hydrophilic surface: 239.698

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01266626
ENAMINE-ZINC02637457