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MMsINC code: MMs00893253

Type: Neutral
Formula: C₁₇H₁₄N₂O₄S

SMILES:

S(=O)(=O)(NC(C(O)=O)c1ccccc1)c1c2ncccc2ccc1

InChI:

InChI=1/C17H14N2O4S/c20-17(21)16(13-6-2-1-3-7-13)19-24(22,23)14-10-4-8-12-9-5-11-18-15(12)14/h1-11,16,19H,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4071 kcal/mol

Physical Properties
Molecular Weight: 342.375 g/mol	logS: -3.57514	SlogP: 2.4345	Reactive groups: 0

Topological Properties
Globularity: 0.0947411	Sterimol/B1: 3.3247	Sterimol/B2: 4.60554	Sterimol/B3: 5.2091
Sterimol/B4: 5.32676	Sterimol/L: 14.615

Surface and Volume Properties
Accessible surface: 516.817	Positive charged surface: 260.537	Negative charged surface: 253.008	Volume: 294.125
Hydrophobic surface: 384.191	Hydrophilic surface: 132.626

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00893254
CHEMDIV-ZINC02929009