MMsINC Database Search


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MMsINC code: MMs00192781

Type: Ionized
Formula: C₂₀H₁₅N₂O₅S-

SMILES:

S(=O)(=O)(Nc1ccc(NC(=O)c2ccccc2)cc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C20H16N2O5S/c23-19(14-5-2-1-3-6-14)21-16-9-11-17(12-10-16)22-28(26,27)18-8-4-7-15(13-18)20(24)25/h1-13,22H,(H,21,23)(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6302 kcal/mol

Physical Properties
Molecular Weight: 395.415 g/mol	logS: -5.24656	SlogP: 2.1032	Reactive groups: 0

Topological Properties
Globularity: 0.0875651	Sterimol/B1: 3.55774	Sterimol/B2: 4.29175	Sterimol/B3: 4.8667
Sterimol/B4: 5.65942	Sterimol/L: 18.1812

Surface and Volume Properties
Accessible surface: 627.833	Positive charged surface: 295.005	Negative charged surface: 332.829	Volume: 349.75
Hydrophobic surface: 413.458	Hydrophilic surface: 214.375

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00192780
ASINEX-ZINC00851583