MMsINC Database Search


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MMsINC code: MMs02298728

Type: Ionized
Formula: C₁₆H₉N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc\2c(NC(=O)/C/2=C/2\Nc3c(cccc3)C\2=O)cc1

InChI:

InChI=1/C16H10N2O5S/c19-15-9-3-1-2-4-11(9)17-14(15)13-10-7-8(24(21,22)23)5-6-12(10)18-16(13)20/h1-7,17H,(H,18,20)(H,21,22,23)/p-1/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8269 kcal/mol

Physical Properties
Molecular Weight: 341.323 g/mol	logS: -4.45647	SlogP: 1.5623	Reactive groups: 1

Topological Properties
Globularity: 0.0074136	Sterimol/B1: 3.04176	Sterimol/B2: 3.0511	Sterimol/B3: 4.94676
Sterimol/B4: 5.90313	Sterimol/L: 14.8685

Surface and Volume Properties
Accessible surface: 512.892	Positive charged surface: 223.786	Negative charged surface: 289.106	Volume: 274.875
Hydrophobic surface: 283.497	Hydrophilic surface: 229.395

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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:

MMs02298727
NCID-ZINC01661760