MMsINC Database Search


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MMsINC code: MMs01384703

Type: Neutral
Formula: C₂₁H₂₄ClN₃O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCCC1)C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C21H24ClN3O4S/c22-19-8-3-16(15-20(19)30(27,28)25-9-1-2-10-25)21(26)23-17-4-6-18(7-5-17)24-11-13-29-14-12-24/h3-8,15H,1-2,9-14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.522 kcal/mol

Physical Properties
Molecular Weight: 449.959 g/mol	logS: -4.77399	SlogP: 3.2134	Reactive groups: 0

Topological Properties
Globularity: 0.0500556	Sterimol/B1: 3.51805	Sterimol/B2: 4.25815	Sterimol/B3: 4.70281
Sterimol/B4: 5.19218	Sterimol/L: 20.9286

Surface and Volume Properties
Accessible surface: 691.19	Positive charged surface: 442.356	Negative charged surface: 248.833	Volume: 392.125
Hydrophobic surface: 571.125	Hydrophilic surface: 120.065

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.