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MMsINC code: MMs01227662

Type: Neutral
Formula: C₁₇H₁₆N₂O₄S

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1ccccc1

InChI:

InChI=1/C17H16N2O4S/c20-17(21)16(19-24(22,23)13-6-2-1-3-7-13)10-12-11-18-15-9-5-4-8-14(12)15/h1-9,11,16,18-19H,10H2,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.1583 kcal/mol

Physical Properties
Molecular Weight: 344.391 g/mol	logS: -3.33797	SlogP: 2.14207	Reactive groups: 0

Topological Properties
Globularity: 0.380686	Sterimol/B1: 2.67607	Sterimol/B2: 3.40109	Sterimol/B3: 5.62722
Sterimol/B4: 6.59036	Sterimol/L: 12.3002

Surface and Volume Properties
Accessible surface: 502.719	Positive charged surface: 289.192	Negative charged surface: 211.175	Volume: 304.875
Hydrophobic surface: 313.974	Hydrophilic surface: 188.745

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01227663
ENAMINE-ZINC00253122