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MMsINC code: MMs01317299

Type: Neutral
Formula: C₂₀H₂₆ClN₃O₂S

SMILES:

Clc1cc(N2CCN(CC2)CC(NS(=O)(=O)c2ccccc2)(C)C)ccc1

InChI:

InChI=1/C20H26ClN3O2S/c1-20(2,22-27(25,26)19-9-4-3-5-10-19)16-23-11-13-24(14-12-23)18-8-6-7-17(21)15-18/h3-10,15,22H,11-14,16H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.597 kcal/mol

Physical Properties
Molecular Weight: 407.966 g/mol	logS: -4.38005	SlogP: 3.2191	Reactive groups: 0

Topological Properties
Globularity: 0.13613	Sterimol/B1: 2.89058	Sterimol/B2: 4.14285	Sterimol/B3: 4.56259
Sterimol/B4: 7.78049	Sterimol/L: 14.9321

Surface and Volume Properties
Accessible surface: 595.828	Positive charged surface: 334.423	Negative charged surface: 261.405	Volume: 374.5
Hydrophobic surface: 494.629	Hydrophilic surface: 101.199

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01317300
ENAMINE-ZINC03227845