MMsINC Database Search


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MMsINC code: MMs02768411

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₃O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccccc1)CC(=O)NCc1ccncc1

InChI:

InChI=1/C21H19Cl2N3O3S/c22-19-7-6-17(12-20(19)23)14-26(30(28,29)18-4-2-1-3-5-18)15-21(27)25-13-16-8-10-24-11-9-16/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)=68.8035 kcal/mol

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

Topological Properties
Globularity: 0.0759927	Sterimol/B1: 2.35891	Sterimol/B2: 2.72476	Sterimol/B3: 4.87313
Sterimol/B4: 11.7989	Sterimol/L: 17.6484

Surface and Volume Properties
Accessible surface: 699.497	Positive charged surface: 363.541	Negative charged surface: 335.956	Volume: 400.75
Hydrophobic surface: 597.223	Hydrophilic surface: 102.274

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.