MMsINC Database Search


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MMsINC code: MMs02781533

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₃O₃S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCc1cccnc1

InChI:

InChI=1/C21H19Cl2N3O3S/c22-18-7-9-19(10-8-18)30(28,29)26(14-17-5-1-2-6-20(17)23)15-21(27)25-13-16-4-3-11-24-12-16/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)=79.2876 kcal/mol

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

Topological Properties
Globularity: 0.0713577	Sterimol/B1: 2.34831	Sterimol/B2: 3.08339	Sterimol/B3: 5.09344
Sterimol/B4: 10.5653	Sterimol/L: 17.6993

Surface and Volume Properties
Accessible surface: 673.956	Positive charged surface: 354.212	Negative charged surface: 319.744	Volume: 398
Hydrophobic surface: 577.848	Hydrophilic surface: 96.108

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.