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MMsINC code: MMs01454807

Type: Neutral
Formula: C₂₀H₂₆ClN₅O₂S

SMILES:

Clc1ccccc1N1CCN(CC1)c1ncc(S(=O)(=O)N2CCN(CC2)C)cc1

InChI:

InChI=1/C20H26ClN5O2S/c1-23-8-14-26(15-9-23)29(27,28)17-6-7-20(22-16-17)25-12-10-24(11-13-25)19-5-3-2-4-18(19)21/h2-7,16H,8-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=187.468 kcal/mol

Physical Properties
Molecular Weight: 435.98 g/mol	logS: -2.93058	SlogP: 1.9977	Reactive groups: 0

Topological Properties
Globularity: 0.0468322	Sterimol/B1: 2.93245	Sterimol/B2: 3.07933	Sterimol/B3: 5.11002
Sterimol/B4: 5.8371	Sterimol/L: 21.6229

Surface and Volume Properties
Accessible surface: 688.32	Positive charged surface: 477.73	Negative charged surface: 210.591	Volume: 395.625
Hydrophobic surface: 596.999	Hydrophilic surface: 91.321

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

MMs01454808
ENAMINE-ZINC03457263