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MMsINC code: MMs02732713

Type: Ionized
Formula: C₂₀H₂₆Cl₂N₂OS+2

SMILES:

Clc1ccccc1Sc1ccc(Cl)cc1C([NH+]1CC[NH+](CC1)CCO)C

InChI:

InChI=1/C20H24Cl2N2OS/c1-15(24-10-8-23(9-11-24)12-13-25)17-14-16(21)6-7-19(17)26-20-5-3-2-4-18(20)22/h2-7,14-15,25H,8-13H2,1H3/p+2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.856 kcal/mol

Physical Properties
Molecular Weight: 413.413 g/mol	logS: -5.69279	SlogP: 2.0768	Reactive groups: 0

Topological Properties
Globularity: 0.110033	Sterimol/B1: 2.29231	Sterimol/B2: 4.93933	Sterimol/B3: 6.1775
Sterimol/B4: 7.50903	Sterimol/L: 16.908

Surface and Volume Properties
Accessible surface: 650.221	Positive charged surface: 392.13	Negative charged surface: 258.092	Volume: 391.25
Hydrophobic surface: 536.361	Hydrophilic surface: 113.86

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs02732712
PUBCHEM-ZINC00717543