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MMsINC code: MMs00979487

Type: Ionized
Formula: C₂₁H₂₈N₃O₂S+

SMILES:

s1c-2c(cc1C(=O)NCC[NH+](CCCC)CC)C(=O)N(c1c-2cccc1)C

InChI:

InChI=1/C21H27N3O2S/c1-4-6-12-24(5-2)13-11-22-20(25)18-14-16-19(27-18)15-9-7-8-10-17(15)23(3)21(16)26/h7-10,14H,4-6,11-13H2,1-3H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9821 kcal/mol

Physical Properties
Molecular Weight: 386.54 g/mol	logS: -5.19627	SlogP: 2.4398	Reactive groups: 0

Topological Properties
Globularity: 0.0342842	Sterimol/B1: 2.72883	Sterimol/B2: 2.89757	Sterimol/B3: 4.7708
Sterimol/B4: 7.4958	Sterimol/L: 20.2795

Surface and Volume Properties
Accessible surface: 707.936	Positive charged surface: 474.106	Negative charged surface: 233.829	Volume: 387
Hydrophobic surface: 561.989	Hydrophilic surface: 145.947

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

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Parent related molecule:

MMs00979486
CHEMDIV-ZINC05022432