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MMsINC code: MMs00894621

Type: Neutral
Formula: C₁₈H₂₁ClN₄O₅S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)CC(=O)Nc2ccc(S(=O)(=O)N)cc2)cc1

InChI:

InChI=1/C18H21ClN4O5S2/c19-14-1-5-17(6-2-14)30(27,28)23-11-9-22(10-12-23)13-18(24)21-15-3-7-16(8-4-15)29(20,25)26/h1-8H,9-13H2,(H,21,24)(H2,20,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2056 kcal/mol

Physical Properties
Molecular Weight: 472.974 g/mol	logS: -4.3025	SlogP: 0.9324	Reactive groups: 0

Topological Properties
Globularity: 0.0438979	Sterimol/B1: 2.93006	Sterimol/B2: 4.8585	Sterimol/B3: 5.04462
Sterimol/B4: 5.53401	Sterimol/L: 20.8251

Surface and Volume Properties
Accessible surface: 704.706	Positive charged surface: 377.849	Negative charged surface: 326.857	Volume: 385.125
Hydrophobic surface: 481.9	Hydrophilic surface: 222.806

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: 0

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Ions/Tautomers related molecules

MMs00894622
CHEMDIV-ZINC02939365