MMsINC Database Search


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MMsINC code: MMs02058661

Type: Neutral
Formula: C₂₀H₁₈FNO₃S₂

SMILES:

s1cccc1C(S(=O)(=O)c1ccc(cc1)C)CNC(=O)c1ccccc1F

InChI:

InChI=1/C20H18FNO3S2/c1-14-8-10-15(11-9-14)27(24,25)19(18-7-4-12-26-18)13-22-20(23)16-5-2-3-6-17(16)21/h2-12,19H,13H2,1H3,(H,22,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9781 kcal/mol

Physical Properties
Molecular Weight: 403.498 g/mol	logS: -5.80951	SlogP: 4.23612	Reactive groups: 0

Topological Properties
Globularity: 0.0458933	Sterimol/B1: 2.3879	Sterimol/B2: 3.59919	Sterimol/B3: 4.16943
Sterimol/B4: 8.39216	Sterimol/L: 17.6573

Surface and Volume Properties
Accessible surface: 624.363	Positive charged surface: 317.114	Negative charged surface: 307.249	Volume: 352.625
Hydrophobic surface: 548.466	Hydrophilic surface: 75.897

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.