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MMsINC code: MMs01857826

Type: Ionized
Formula: C₂₀H₂₁Cl₂N₂OS+

SMILES:

Clc1c2c(sc1C(=O)Nc1ccc(cc1)C[NH+](CC)CC)cc(Cl)cc2

InChI:

InChI=1/C20H20Cl2N2OS/c1-3-24(4-2)12-13-5-8-15(9-6-13)23-20(25)19-18(22)16-10-7-14(21)11-17(16)26-19/h5-11H,3-4,12H2,1-2H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4278 kcal/mol

Physical Properties
Molecular Weight: 408.373 g/mol	logS: -6.97828	SlogP: 5.1515	Reactive groups: 0

Topological Properties
Globularity: 0.0420508	Sterimol/B1: 2.108	Sterimol/B2: 4.15165	Sterimol/B3: 5.49981
Sterimol/B4: 5.79402	Sterimol/L: 20.3584

Surface and Volume Properties
Accessible surface: 671.297	Positive charged surface: 339.442	Negative charged surface: 326.673	Volume: 376.375
Hydrophobic surface: 578.8	Hydrophilic surface: 92.497

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01857825
IBS-ZINC02419166