MMsINC Database Search


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MMsINC code: MMs01630438

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1OCC

InChI:

InChI=1/C20H23ClN2O4S/c1-2-27-19-10-9-17(28(25,26)23-11-4-3-5-12-23)14-18(19)22-20(24)15-7-6-8-16(21)13-15/h6-10,13-14H,2-5,11-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6318 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -5.13446	SlogP: 4.1656	Reactive groups: 0

Topological Properties
Globularity: 0.0678258	Sterimol/B1: 2.57382	Sterimol/B2: 3.65506	Sterimol/B3: 4.83387
Sterimol/B4: 10.9176	Sterimol/L: 17.1401

Surface and Volume Properties
Accessible surface: 682.91	Positive charged surface: 397.932	Negative charged surface: 284.978	Volume: 378.75
Hydrophobic surface: 572.081	Hydrophilic surface: 110.829

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.