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MMsINC code: MMs01509828

Type: Ionized
Formula: C₂₀H₂₅ClN₃OS+

SMILES:

Clc1cc(NC(=O)c2sc3CCCCc3c2)c(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C20H24ClN3OS/c1-23-8-10-24(11-9-23)17-7-6-15(21)13-16(17)22-20(25)19-12-14-4-2-3-5-18(14)26-19/h6-7,12-13H,2-5,8-11H2,1H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3152 kcal/mol

Physical Properties
Molecular Weight: 390.959 g/mol	logS: -4.93439	SlogP: 2.86724	Reactive groups: 0

Topological Properties
Globularity: 0.0596096	Sterimol/B1: 2.11524	Sterimol/B2: 3.57972	Sterimol/B3: 3.66159
Sterimol/B4: 11.6625	Sterimol/L: 16.1908

Surface and Volume Properties
Accessible surface: 624.371	Positive charged surface: 437.312	Negative charged surface: 187.059	Volume: 371.625
Hydrophobic surface: 536.162	Hydrophilic surface: 88.209

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

MMs01509827
ENAMINE-ZINC03562793