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MMsINC code: MMs02732780

Type: Ionized
Formula: C₂₀H₂₇ClN₂OS+2

SMILES:

Clc1cc(C([NH+]2CC[NH+](CC2)CCO)C)c(Sc2ccccc2)cc1

InChI:

InChI=1/C20H25ClN2OS/c1-16(23-11-9-22(10-12-23)13-14-24)19-15-17(21)7-8-20(19)25-18-5-3-2-4-6-18/h2-8,15-16,24H,9-14H2,1H3/p+2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.963 kcal/mol

Physical Properties
Molecular Weight: 378.968 g/mol	logS: -4.9585	SlogP: 1.4234	Reactive groups: 0

Topological Properties
Globularity: 0.139537	Sterimol/B1: 2.17085	Sterimol/B2: 5.69043	Sterimol/B3: 6.34967
Sterimol/B4: 6.35583	Sterimol/L: 17.0417

Surface and Volume Properties
Accessible surface: 641.225	Positive charged surface: 410.728	Negative charged surface: 230.497	Volume: 376.625
Hydrophobic surface: 531.485	Hydrophilic surface: 109.74

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

search links for this molecule:

Parent related molecule:

MMs02732779
PUBCHEM-ZINC00717619