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MMsINC code: MMs00210621

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)Cc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H20ClN3O2S/c20-16-5-7-17(8-6-16)26(24,25)23-11-9-22(10-12-23)14-15-13-21-19-4-2-1-3-18(15)19/h1-8,13,21H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7407 kcal/mol

Physical Properties
Molecular Weight: 389.907 g/mol	logS: -4.13726	SlogP: 3.5942	Reactive groups: 0

Topological Properties
Globularity: 0.128552	Sterimol/B1: 2.45373	Sterimol/B2: 4.62687	Sterimol/B3: 4.81386
Sterimol/B4: 7.42242	Sterimol/L: 15.2469

Surface and Volume Properties
Accessible surface: 605.003	Positive charged surface: 325.583	Negative charged surface: 276.624	Volume: 347.75
Hydrophobic surface: 489.939	Hydrophilic surface: 115.064

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

MMs00210622
ASINEX-ZINC00893387