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MMsINC code: MMs00175607

Type: Ionized
Formula: C₁₇H₁₄FN₂O₄S-

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(F)cc1

InChI:

InChI=1/C17H15FN2O4S/c18-12-5-7-13(8-6-12)25(23,24)20-16(17(21)22)9-11-10-19-15-4-2-1-3-14(11)15/h1-8,10,16,19-20H,9H2,(H,21,22)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9714 kcal/mol

Physical Properties
Molecular Weight: 361.373 g/mol	logS: -3.8934	SlogP: 0.94647	Reactive groups: 0

Topological Properties
Globularity: 0.334121	Sterimol/B1: 2.12617	Sterimol/B2: 3.07048	Sterimol/B3: 5.71213
Sterimol/B4: 7.87736	Sterimol/L: 12.3311

Surface and Volume Properties
Accessible surface: 502.238	Positive charged surface: 240.559	Negative charged surface: 258.896	Volume: 305.25
Hydrophobic surface: 320.398	Hydrophilic surface: 181.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00175606
ASINEX-ZINC00811637