MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02732715

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.772 kcal/mol

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

Topological Properties
Globularity: 0.137637	Sterimol/B1: 2.39334	Sterimol/B2: 2.79143	Sterimol/B3: 7.30994
Sterimol/B4: 8.37287	Sterimol/L: 15.9612

Surface and Volume Properties
Accessible surface: 646.58	Positive charged surface: 397.398	Negative charged surface: 249.182	Volume: 389.625
Hydrophobic surface: 537.871	Hydrophilic surface: 108.709

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:

MMs02732714
PUBCHEM-ZINC00717544