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MMsINC code: MMs03165764

Type: Neutral
Formula: C₁₇H₁₈N₂O₆S

SMILES:

S(=O)(=O)(NC(Cc1ccc(O)cc1)C(O)=O)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C17H18N2O6S/c1-11(20)18-13-4-8-15(9-5-13)26(24,25)19-16(17(22)23)10-12-2-6-14(21)7-3-12/h2-9,16,19,21H,10H2,1H3,(H,18,20)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5147 kcal/mol

Physical Properties
Molecular Weight: 378.405 g/mol	logS: -2.89557	SlogP: 1.32477	Reactive groups: 0

Topological Properties
Globularity: 0.0695409	Sterimol/B1: 3.44094	Sterimol/B2: 4.02625	Sterimol/B3: 4.59109
Sterimol/B4: 4.87526	Sterimol/L: 18.847

Surface and Volume Properties
Accessible surface: 598.718	Positive charged surface: 337.12	Negative charged surface: 261.597	Volume: 325.875
Hydrophobic surface: 361.912	Hydrophilic surface: 236.806

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs03165765
PUBCHEM-ZINC04749197