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MMsINC code: MMs00995010

Type: Neutral
Formula: C₁₇H₁₈N₂O₅S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)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(17(21)22)11-13-5-3-2-4-6-13/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)=54.5612 kcal/mol

Physical Properties
Molecular Weight: 362.406 g/mol	logS: -3.25752	SlogP: 1.61917	Reactive groups: 0

Topological Properties
Globularity: 0.17466	Sterimol/B1: 3.35422	Sterimol/B2: 4.55179	Sterimol/B3: 5.23989
Sterimol/B4: 5.43798	Sterimol/L: 15.26

Surface and Volume Properties
Accessible surface: 549.51	Positive charged surface: 314.903	Negative charged surface: 234.607	Volume: 318.875
Hydrophobic surface: 346.364	Hydrophilic surface: 203.146

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

MMs00995011
CHEMDIV-ZINC05198194