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MMsINC code: MMs01734210

Type: Ionized
Formula: C₁₆H₁₁N₂O₅S-

SMILES:

S(=O)(=O)(Nc1cc(O)c(cc1)C(=O)[O-])c1c2ncccc2ccc1

InChI:

InChI=1/C16H12N2O5S/c19-13-9-11(6-7-12(13)16(20)21)18-24(22,23)14-5-1-3-10-4-2-8-17-15(10)14/h1-9,18-19H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.7599 kcal/mol

Physical Properties
Molecular Weight: 343.339 g/mol	logS: -3.50316	SlogP: 1.1047	Reactive groups: 0

Topological Properties
Globularity: 0.207328	Sterimol/B1: 3.39812	Sterimol/B2: 5.10386	Sterimol/B3: 5.19296
Sterimol/B4: 5.57192	Sterimol/L: 13.5887

Surface and Volume Properties
Accessible surface: 499.805	Positive charged surface: 234.415	Negative charged surface: 261.124	Volume: 284.25
Hydrophobic surface: 300.986	Hydrophilic surface: 198.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01734209
IBS-ZINC00271805