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MMsINC code: MMs00175606

Type: Neutral
Formula: C₁₇H₁₅FN₂O₄S

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)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.42 kcal/mol

Physical Properties
Molecular Weight: 362.381 g/mol	logS: -3.63295	SlogP: 2.28117	Reactive groups: 0

Topological Properties
Globularity: 0.378323	Sterimol/B1: 2.097	Sterimol/B2: 3.05043	Sterimol/B3: 5.96516
Sterimol/B4: 7.18985	Sterimol/L: 12.2979

Surface and Volume Properties
Accessible surface: 509.03	Positive charged surface: 274.957	Negative charged surface: 231.277	Volume: 307.375
Hydrophobic surface: 317.447	Hydrophilic surface: 191.583

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00175607
ASINEX-ZINC00811637