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MMsINC code: MMs01734283

Type: Ionized
Formula: C₁₆H₁₁N₂O₄S-

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)[O-])c1c2ncccc2ccc1

InChI:

InChI=1/C16H12N2O4S/c19-16(20)12-7-1-2-8-13(12)18-23(21,22)14-9-3-5-11-6-4-10-17-15(11)14/h1-10,18H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.7983 kcal/mol

Physical Properties
Molecular Weight: 327.34 g/mol	logS: -3.86511	SlogP: 1.3991	Reactive groups: 0

Topological Properties
Globularity: 0.396202	Sterimol/B1: 2.43295	Sterimol/B2: 5.22117	Sterimol/B3: 5.37907
Sterimol/B4: 7.08082	Sterimol/L: 10.719

Surface and Volume Properties
Accessible surface: 482.487	Positive charged surface: 224.15	Negative charged surface: 254.357	Volume: 278
Hydrophobic surface: 345.433	Hydrophilic surface: 137.054

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs01734282
IBS-ZINC00276155