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MMsINC code: MMs02172347

Type: Ionized
Formula: C₂₂H₁₅F₂O₃S-

SMILES:

S(C(CC(=O)c1cc(F)ccc1)c1ccc(F)cc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C22H16F2O3S/c23-16-10-8-14(9-11-16)21(13-19(25)15-4-3-5-17(24)12-15)28-20-7-2-1-6-18(20)22(26)27/h1-12,21H,13H2,(H,26,27)/p-1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.76 kcal/mol

Physical Properties
Molecular Weight: 397.421 g/mol	logS: -6.97516	SlogP: 4.5302	Reactive groups: 0

Topological Properties
Globularity: 0.140902	Sterimol/B1: 2.13121	Sterimol/B2: 3.56478	Sterimol/B3: 5.81584
Sterimol/B4: 8.35912	Sterimol/L: 16.3546

Surface and Volume Properties
Accessible surface: 617.957	Positive charged surface: 281.593	Negative charged surface: 336.364	Volume: 354
Hydrophobic surface: 502.009	Hydrophilic surface: 115.948

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02172346
MAYBRIDGE-ZINC04371392