MMsINC Database Search


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MMsINC code: MMs02768730

Type: Neutral
Formula: C₂₁H₁₈Cl₃N₃O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCc1ccncc1

InChI:

InChI=1/C21H18Cl3N3O3S/c22-17-2-4-18(5-3-17)31(29,30)27(13-16-1-6-19(23)20(24)11-16)14-21(28)26-12-15-7-9-25-10-8-15/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)=68.8397 kcal/mol

Physical Properties
Molecular Weight: 498.818 g/mol	logS: -5.95154	SlogP: 5.0819	Reactive groups: 0

Topological Properties
Globularity: 0.0768393	Sterimol/B1: 3.31892	Sterimol/B2: 4.30082	Sterimol/B3: 5.29843
Sterimol/B4: 9.92087	Sterimol/L: 17.6445

Surface and Volume Properties
Accessible surface: 717.973	Positive charged surface: 341.329	Negative charged surface: 376.645	Volume: 416
Hydrophobic surface: 614.539	Hydrophilic surface: 103.434

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.