MMsINC Database Search


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MMsINC code: MMs02780640

Type: Neutral
Formula: C₁₉H₂₀Cl₂N₂O₄S

SMILES:

Clc1ccccc1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)N1CCOCC1

InChI:

InChI=1/C19H20Cl2N2O4S/c20-16-5-7-17(8-6-16)28(25,26)23(13-15-3-1-2-4-18(15)21)14-19(24)22-9-11-27-12-10-22/h1-8H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9881 kcal/mol

Physical Properties
Molecular Weight: 443.351 g/mol	logS: -4.89298	SlogP: 3.3095	Reactive groups: 0

Topological Properties
Globularity: 0.10232	Sterimol/B1: 2.2488	Sterimol/B2: 3.11743	Sterimol/B3: 5.20966
Sterimol/B4: 10.486	Sterimol/L: 15.7816

Surface and Volume Properties
Accessible surface: 625.942	Positive charged surface: 344.904	Negative charged surface: 281.037	Volume: 374.125
Hydrophobic surface: 555.102	Hydrophilic surface: 70.84

Pharmacophoric Properties
Hydrogen bond donors: 0	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.