MMsINC Database Search


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MMsINC code: MMs02758329

Type: Neutral
Formula: C₂₁H₁₈ClFN₂O₃S

SMILES:

Clc1ccc(NC(=O)CN(S(=O)(=O)c2ccccc2)Cc2ccc(F)cc2)cc1

InChI:

InChI=1/C21H18ClFN2O3S/c22-17-8-12-19(13-9-17)24-21(26)15-25(14-16-6-10-18(23)11-7-16)29(27,28)20-4-2-1-3-5-20/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)=81.0794 kcal/mol

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

Topological Properties
Globularity: 0.101467	Sterimol/B1: 2.24397	Sterimol/B2: 3.85412	Sterimol/B3: 4.63799
Sterimol/B4: 9.15228	Sterimol/L: 17.8581

Surface and Volume Properties
Accessible surface: 651.212	Positive charged surface: 310.127	Negative charged surface: 341.085	Volume: 376.25
Hydrophobic surface: 573.805	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.