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MMsINC code: MMs01443567

Type: Neutral
Formula: C₂₀H₂₆ClN₅O₂S

SMILES:

Clc1cc(N2CCN(CC2)c2ncc(S(=O)(=O)N3CCN(CC3)C)cc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.844 kcal/mol

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

Topological Properties
Globularity: 0.0704967	Sterimol/B1: 2.08161	Sterimol/B2: 3.29978	Sterimol/B3: 4.74577
Sterimol/B4: 8.18772	Sterimol/L: 18.7308

Surface and Volume Properties
Accessible surface: 677.242	Positive charged surface: 461.262	Negative charged surface: 215.98	Volume: 396.125
Hydrophobic surface: 585.068	Hydrophilic surface: 92.174

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

MMs01443568
ENAMINE-ZINC03440233