MMsINC Database Search


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MMsINC code: MMs03553651

Type: Neutral
Formula: C₂₂H₁₆FNO₃S

SMILES:

S(=O)(=O)(\C(=C\c1ccc(OCc2ccc(F)cc2)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C22H16FNO3S/c23-19-10-6-18(7-11-19)16-27-20-12-8-17(9-13-20)14-22(15-24)28(25,26)21-4-2-1-3-5-21/h1-14H,16H2/b22-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.457 kcal/mol

Physical Properties
Molecular Weight: 393.438 g/mol	logS: -6.35547	SlogP: 5.00948	Reactive groups: 0

Topological Properties
Globularity: 0.0537218	Sterimol/B1: 2.21488	Sterimol/B2: 3.5737	Sterimol/B3: 4.57131
Sterimol/B4: 7.73207	Sterimol/L: 19.2148

Surface and Volume Properties
Accessible surface: 653.587	Positive charged surface: 316.991	Negative charged surface: 336.596	Volume: 356
Hydrophobic surface: 544.045	Hydrophilic surface: 109.542

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.