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MMsINC code: MMs02717175

Type: Neutral
Formula: C₂₀H₂₄ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(=O)N2CCN(CC2)C)cc1

InChI:

InChI=1/C20H24ClN3O3S/c1-22-11-13-23(14-12-22)20(25)16-24(15-17-5-3-2-4-6-17)28(26,27)19-9-7-18(21)8-10-19/h2-10H,11-16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6999 kcal/mol

Physical Properties
Molecular Weight: 421.949 g/mol	logS: -3.91394	SlogP: 2.5713	Reactive groups: 0

Topological Properties
Globularity: 0.0980628	Sterimol/B1: 2.8378	Sterimol/B2: 4.7289	Sterimol/B3: 5.69957
Sterimol/B4: 10.0371	Sterimol/L: 15.2275

Surface and Volume Properties
Accessible surface: 656.104	Positive charged surface: 402.303	Negative charged surface: 253.801	Volume: 385.875
Hydrophobic surface: 592.087	Hydrophilic surface: 64.017

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

MMs02717176
PUBCHEM-ZINC00636509