MMsINC Database Search


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MMsINC code: MMs02781110

Type: Neutral
Formula: C₂₂H₂₀ClFN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2cc(ccc2)C)CC(=O)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C22H20ClFN2O3S/c1-16-3-2-4-17(13-16)14-26(30(28,29)21-11-5-18(23)6-12-21)15-22(27)25-20-9-7-19(24)8-10-20/h2-13H,14-15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3567 kcal/mol

Physical Properties
Molecular Weight: 446.93 g/mol	logS: -6.56596	SlogP: 4.88352	Reactive groups: 0

Topological Properties
Globularity: 0.107572	Sterimol/B1: 2.45276	Sterimol/B2: 2.68485	Sterimol/B3: 5.2434
Sterimol/B4: 9.60092	Sterimol/L: 18.3677

Surface and Volume Properties
Accessible surface: 675.281	Positive charged surface: 343.513	Negative charged surface: 331.768	Volume: 393.125
Hydrophobic surface: 600.05	Hydrophilic surface: 75.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.