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MMsINC code: MMs02172348

Type: Neutral
Formula: C₂₂H₁₆F₂O₃S

SMILES:

S(C(CC(=O)c1ccc(F)cc1)c1ccc(F)cc1)c1ccccc1C(O)=O

InChI:

InChI=1/C22H16F2O3S/c23-16-9-5-14(6-10-16)19(25)13-21(15-7-11-17(24)12-8-15)28-20-4-2-1-3-18(20)22(26)27/h1-12,21H,13H2,(H,26,27)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.495 kcal/mol

Physical Properties
Molecular Weight: 398.429 g/mol	logS: -6.71471	SlogP: 5.8649	Reactive groups: 0

Topological Properties
Globularity: 0.134504	Sterimol/B1: 2.89701	Sterimol/B2: 3.96745	Sterimol/B3: 5.57101
Sterimol/B4: 8.18682	Sterimol/L: 16.3993

Surface and Volume Properties
Accessible surface: 623.014	Positive charged surface: 315.364	Negative charged surface: 307.651	Volume: 349.75
Hydrophobic surface: 503.51	Hydrophilic surface: 119.504

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02172349
MAYBRIDGE-ZINC04371395