MMsINC Database Search


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MMsINC code: MMs02835109

Type: Neutral
Formula: C₂₂H₁₆FNO₃S

SMILES:

S(=O)(=O)(\C(=C/c1ccc(OCc2ccccc2F)cc1)\C#N)c1ccccc1

InChI:

InChI=1/C22H16FNO3S/c23-22-9-5-4-6-18(22)16-27-19-12-10-17(11-13-19)14-21(15-24)28(25,26)20-7-2-1-3-8-20/h1-14H,16H2/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3628 kcal/mol

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

Topological Properties
Globularity: 0.0475174	Sterimol/B1: 2.35509	Sterimol/B2: 3.67888	Sterimol/B3: 4.97576
Sterimol/B4: 6.22879	Sterimol/L: 19.9664

Surface and Volume Properties
Accessible surface: 647.173	Positive charged surface: 303.935	Negative charged surface: 343.238	Volume: 355.875
Hydrophobic surface: 537.746	Hydrophilic surface: 109.427

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.