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MMsINC code: MMs00415200

Type: Ionized
Formula: C₂₁H₂₃ClN₃OS+

SMILES:

Clc1cccc(NC(=O)C[NH+]2CCC(CC2)c2sc3c(n2)cccc3)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6142 kcal/mol

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

Topological Properties
Globularity: 0.0306102	Sterimol/B1: 2.67069	Sterimol/B2: 2.8338	Sterimol/B3: 4.27203
Sterimol/B4: 6.80354	Sterimol/L: 22.0783

Surface and Volume Properties
Accessible surface: 674.64	Positive charged surface: 396.239	Negative charged surface: 278.401	Volume: 379.375
Hydrophobic surface: 604.1	Hydrophilic surface: 70.54

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

search links for this molecule:

Parent related molecule:

MMs00415199
ASINEX-ZINC04966444