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MMsINC code: MMs00893254

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S-

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)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6386 kcal/mol

Physical Properties
Molecular Weight: 341.367 g/mol	logS: -3.83559	SlogP: 1.0998	Reactive groups: 0

Topological Properties
Globularity: 0.0762895	Sterimol/B1: 3.46994	Sterimol/B2: 4.67063	Sterimol/B3: 4.95313
Sterimol/B4: 5.13312	Sterimol/L: 14.8135

Surface and Volume Properties
Accessible surface: 527.408	Positive charged surface: 251.612	Negative charged surface: 272.362	Volume: 298.625
Hydrophobic surface: 397.702	Hydrophilic surface: 129.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00893253
CHEMDIV-ZINC02929009