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MMsINC code: MMs03962372

Type: Ionized
Formula: C₁₈H₁₀ClFN₃O₅-

SMILES:

Clc1ccc(N\C=C/2\C(=O)N(c3ccc(F)cc3)C(=O)NC\2=O)cc1C(=O)[O-]

InChI:

InChI=1/C18H11ClFN3O5/c19-14-6-3-10(7-12(14)17(26)27)21-8-13-15(24)22-18(28)23(16(13)25)11-4-1-9(20)2-5-11/h1-8,21H,(H,26,27)(H,22,24,28)/p-1/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2624 kcal/mol

Physical Properties
Molecular Weight: 402.745 g/mol	logS: -5.37774	SlogP: 1.4214	Reactive groups: 0

Topological Properties
Globularity: 0.010766	Sterimol/B1: 2.10816	Sterimol/B2: 3.48159	Sterimol/B3: 4.39666
Sterimol/B4: 5.29006	Sterimol/L: 18.8498

Surface and Volume Properties
Accessible surface: 603.003	Positive charged surface: 239.413	Negative charged surface: 363.59	Volume: 322.25
Hydrophobic surface: 378.051	Hydrophilic surface: 224.952

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:

MMs03962369
VITASM-ZINC04738553