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IBS-ZINC05190667

MMsINC code: MMs01928561

Type: Ionized
Formula: C₁₉H₁₃FN₃O₄S-

SMILES:

S=C1NC(=O)/C(=C\Nc2ccccc2C(=O)[O-])/C(=O)N1Cc1ccc(F)cc1

InChI:

InChI=1/C19H14FN3O4S/c20-12-7-5-11(6-8-12)10-23-17(25)14(16(24)22-19(23)28)9-21-15-4-2-1-3-13(15)18(26)27/h1-9,21H,10H2,(H,26,27)(H,22,24,28)/p-1/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1673 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.394 g/mol	logS: -5.84077	SlogP: 1.1949	Reactive groups: 0

Topological Properties
Globularity: 0.0834156	Sterimol/B1: 2.8598	Sterimol/B2: 3.59304	Sterimol/B3: 4.60471
Sterimol/B4: 7.07674	Sterimol/L: 17.3404

Surface and Volume Properties
Accessible surface: 606.206	Positive charged surface: 275.078	Negative charged surface: 331.128	Volume: 337.875
Hydrophobic surface: 377.472	Hydrophilic surface: 228.734

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:

MMs01928560
IBS-ZINC05190667