MMsINC Database Search


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MMsINC code: MMs02882894

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₂O₃S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccccc1)CC(=O)NCC(C)C

InChI:

InChI=1/C19H22Cl2N2O3S/c1-14(2)11-22-19(24)13-23(12-15-8-9-17(20)18(21)10-15)27(25,26)16-6-4-3-5-7-16/h3-10,14H,11-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9527 kcal/mol

Physical Properties
Molecular Weight: 429.368 g/mol	logS: -5.43824	SlogP: 4.2229	Reactive groups: 0

Topological Properties
Globularity: 0.0858922	Sterimol/B1: 2.54288	Sterimol/B2: 5.42618	Sterimol/B3: 5.47531
Sterimol/B4: 8.79698	Sterimol/L: 16.6866

Surface and Volume Properties
Accessible surface: 664.561	Positive charged surface: 338.517	Negative charged surface: 326.044	Volume: 379.375
Hydrophobic surface: 548.63	Hydrophilic surface: 115.931

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.