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MMsINC code: MMs00415198

Type: Ionized
Formula: C₂₁H₂₃ClN₃OS+

SMILES:

Clc1cc(NC(=O)C[NH+]2CCC(CC2)c2sc3c(n2)cccc3)c(cc1)C

InChI:

InChI=1/C21H22ClN3OS/c1-14-6-7-16(22)12-18(14)23-20(26)13-25-10-8-15(9-11-25)21-24-17-4-2-3-5-19(17)27-21/h2-7,12,15H,8-11,13H2,1H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3775 kcal/mol

Physical Properties
Molecular Weight: 400.954 g/mol	logS: -5.12847	SlogP: 3.65912	Reactive groups: 0

Topological Properties
Globularity: 0.028541	Sterimol/B1: 2.60345	Sterimol/B2: 3.02765	Sterimol/B3: 4.16427
Sterimol/B4: 7.98695	Sterimol/L: 20.9984

Surface and Volume Properties
Accessible surface: 686.06	Positive charged surface: 396.383	Negative charged surface: 289.677	Volume: 380.25
Hydrophobic surface: 614.913	Hydrophilic surface: 71.147

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00415197
ASINEX-ZINC04966442