MMsINC Database Search


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MMsINC code: MMs02775601

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

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

InChI:

InChI=1/C20H23ClN2O4S/c1-16-6-8-18(9-7-16)28(25,26)23(14-17-4-2-3-5-19(17)21)15-20(24)22-10-12-27-13-11-22/h2-9H,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6857 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.63261	SlogP: 2.96452	Reactive groups: 0

Topological Properties
Globularity: 0.116328	Sterimol/B1: 2.74055	Sterimol/B2: 4.96034	Sterimol/B3: 5.39921
Sterimol/B4: 7.59357	Sterimol/L: 16.2687

Surface and Volume Properties
Accessible surface: 628.746	Positive charged surface: 392.876	Negative charged surface: 235.87	Volume: 377.5
Hydrophobic surface: 562.687	Hydrophilic surface: 66.059

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.