MMsINC Database Search


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MMsINC code: MMs02727207

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)CC(=O)Nc1ccc(F)cc1

InChI:

InChI=1/C21H18ClFN2O3S/c22-17-8-6-16(7-9-17)14-25(29(27,28)20-4-2-1-3-5-20)15-21(26)24-19-12-10-18(23)11-13-19/h1-13H,14-15H2,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8677 kcal/mol

Physical Properties
Molecular Weight: 432.903 g/mol	logS: -6.09204	SlogP: 4.5751	Reactive groups: 0

Topological Properties
Globularity: 0.100861	Sterimol/B1: 2.25725	Sterimol/B2: 3.87083	Sterimol/B3: 4.63699
Sterimol/B4: 9.10013	Sterimol/L: 17.8456

Surface and Volume Properties
Accessible surface: 651.404	Positive charged surface: 310.39	Negative charged surface: 341.013	Volume: 375.375
Hydrophobic surface: 573.997	Hydrophilic surface: 77.407

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.