MMsINC Database Search


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MMsINC code: MMs02777189

Type: Neutral
Formula: C₂₂H₂₀ClFN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2C)CC(=O)Nc2ccc(F)cc2)cc1

InChI:

InChI=1/C22H20ClFN2O3S/c1-16-4-2-3-5-17(16)14-26(30(28,29)21-12-6-18(23)7-13-21)15-22(27)25-20-10-8-19(24)9-11-20/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)=108.068 kcal/mol

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

Topological Properties
Globularity: 0.141773	Sterimol/B1: 2.29053	Sterimol/B2: 4.06756	Sterimol/B3: 6.32531
Sterimol/B4: 6.60226	Sterimol/L: 18.0591

Surface and Volume Properties
Accessible surface: 649.206	Positive charged surface: 311.351	Negative charged surface: 337.856	Volume: 387.625
Hydrophobic surface: 578.563	Hydrophilic surface: 70.643

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.