MMsINC Database Search


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MMsINC code: MMs01501428

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₅S

SMILES:

Clc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(OCC)cc3)CC2)c(OC)cc1

InChI:

InChI=1/C20H23ClN2O5S/c1-3-28-16-5-7-17(8-6-16)29(25,26)23-12-10-22(11-13-23)20(24)18-14-15(21)4-9-19(18)27-2/h4-9,14H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.517 kcal/mol

Physical Properties
Molecular Weight: 438.932 g/mol	logS: -4.44402	SlogP: 2.894	Reactive groups: 0

Topological Properties
Globularity: 0.0902359	Sterimol/B1: 3.47448	Sterimol/B2: 4.4052	Sterimol/B3: 4.59997
Sterimol/B4: 7.45558	Sterimol/L: 18.932

Surface and Volume Properties
Accessible surface: 694.822	Positive charged surface: 422.169	Negative charged surface: 272.653	Volume: 385.75
Hydrophobic surface: 578.935	Hydrophilic surface: 115.887

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.