MMsINC Database Search


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MMsINC code: MMs01885871

Type: Ionized
Formula: C₂₀H₁₄N₂O₅S-2

SMILES:

s1cccc1C(=O)C(Nc1ccc(cc1)C(=O)[O-])Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C20H16N2O5S/c23-17(16-2-1-11-28-16)18(21-14-7-3-12(4-8-14)19(24)25)22-15-9-5-13(6-10-15)20(26)27/h1-11,18,21-22H,(H,24,25)(H,26,27)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.3883 kcal/mol

Physical Properties
Molecular Weight: 394.407 g/mol	logS: -5.01849	SlogP: 1.2081	Reactive groups: 0

Topological Properties
Globularity: 0.150095	Sterimol/B1: 2.28689	Sterimol/B2: 3.22958	Sterimol/B3: 5.19935
Sterimol/B4: 11.2245	Sterimol/L: 15.1083

Surface and Volume Properties
Accessible surface: 627.272	Positive charged surface: 258.382	Negative charged surface: 368.89	Volume: 348.25
Hydrophobic surface: 396.115	Hydrophilic surface: 231.157

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 4	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:

MMs01885870
IBS-ZINC04399623