MMsINC Database Search


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MMsINC code: MMs02976362

Type: Neutral
Formula: C₁₉H₂₂Cl₂N₂O₄S

SMILES:

Clc1cc(ccc1Cl)CN(S(=O)(=O)c1ccc(cc1)C)CC(=O)NCCOC

InChI:

InChI=1/C19H22Cl2N2O4S/c1-14-3-6-16(7-4-14)28(25,26)23(13-19(24)22-9-10-27-2)12-15-5-8-17(20)18(21)11-15/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8661 kcal/mol

Physical Properties
Molecular Weight: 445.367 g/mol	logS: -5.32405	SlogP: 3.52172	Reactive groups: 0

Topological Properties
Globularity: 0.085222	Sterimol/B1: 2.32964	Sterimol/B2: 3.01871	Sterimol/B3: 4.94473
Sterimol/B4: 11.6867	Sterimol/L: 16.9638

Surface and Volume Properties
Accessible surface: 696.866	Positive charged surface: 394.712	Negative charged surface: 302.154	Volume: 390.25
Hydrophobic surface: 607.905	Hydrophilic surface: 88.961

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.