MMsINC Database Search


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MMsINC code: MMs02778670

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₃O₃S

SMILES:

Clc1cc(Cl)ccc1CN(S(=O)(=O)c1ccccc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C21H19Cl2N3O3S/c22-18-9-8-17(20(23)11-18)14-26(30(28,29)19-6-2-1-3-7-19)15-21(27)25-13-16-5-4-10-24-12-16/h1-12H,13-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0435 kcal/mol

Physical Properties
Molecular Weight: 464.373 g/mol	logS: -5.21725	SlogP: 4.4285	Reactive groups: 0

Topological Properties
Globularity: 0.0925379	Sterimol/B1: 2.27138	Sterimol/B2: 2.84142	Sterimol/B3: 4.86948
Sterimol/B4: 12.4557	Sterimol/L: 15.9457

Surface and Volume Properties
Accessible surface: 686.659	Positive charged surface: 364.358	Negative charged surface: 322.301	Volume: 399.5
Hydrophobic surface: 593.364	Hydrophilic surface: 93.295

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: 1

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Ions/Tautomers related molecules: no related molecules available.