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MMsINC code: MMs00422118

Type: Ionized
Formula: C₁₉H₂₁ClN₃O₂S+

SMILES:

Clc1cc(ccc1OC)-c1oc(cc1)C[NH2+]CCCSc1ncccn1

InChI:

InChI=1/C19H20ClN3O2S/c1-24-18-6-4-14(12-16(18)20)17-7-5-15(25-17)13-21-8-3-11-26-19-22-9-2-10-23-19/h2,4-7,9-10,12,21H,3,8,11,13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0866 kcal/mol

Physical Properties
Molecular Weight: 390.915 g/mol	logS: -6.55452	SlogP: 3.9108	Reactive groups: 0

Topological Properties
Globularity: 0.0215687	Sterimol/B1: 2.14429	Sterimol/B2: 3.27106	Sterimol/B3: 3.48455
Sterimol/B4: 10.0851	Sterimol/L: 21.6401

Surface and Volume Properties
Accessible surface: 705.317	Positive charged surface: 459.838	Negative charged surface: 245.479	Volume: 366.875
Hydrophobic surface: 598.952	Hydrophilic surface: 106.365

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00422117
ASINEX-ZINC04984215