MMsINC Database Search


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MMsINC code: MMs02781261

Type: Neutral
Formula: C₂₁H₁₈Cl₂FN₃O₃S

SMILES:

Clc1cccc(F)c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C21H18Cl2FN3O3S/c22-16-6-8-17(9-7-16)31(29,30)27(13-18-19(23)4-1-5-20(18)24)14-21(28)26-12-15-3-2-10-25-11-15/h1-11H,12-14H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7127 kcal/mol

Physical Properties
Molecular Weight: 482.363 g/mol	logS: -5.51223	SlogP: 4.5676	Reactive groups: 0

Topological Properties
Globularity: 0.122613	Sterimol/B1: 2.22409	Sterimol/B2: 3.51579	Sterimol/B3: 6.01343
Sterimol/B4: 8.54408	Sterimol/L: 17.4117

Surface and Volume Properties
Accessible surface: 672.881	Positive charged surface: 340.959	Negative charged surface: 331.922	Volume: 401.125
Hydrophobic surface: 557.768	Hydrophilic surface: 115.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.