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PUBCHEM-ZINC05441003

MMsINC code: MMs03269799

Type: Ionized
Formula: C₂₀H₂₈N₅O₃S+

SMILES:

s1c(C)c(nc1NC(=O)CN(C(=O)c1cccnc1)CCC[NH+]1CCOCC1)C

InChI:

InChI=1/C20H27N5O3S/c1-15-16(2)29-20(22-15)23-18(26)14-25(19(27)17-5-3-6-21-13-17)8-4-7-24-9-11-28-12-10-24/h3,5-6,13H,4,7-12,14H2,1-2H3,(H,22,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1774 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 418.542 g/mol	logS: -2.62821	SlogP: 0.54104	Reactive groups: 0

Topological Properties
Globularity: 0.0555704	Sterimol/B1: 2.3589	Sterimol/B2: 2.54855	Sterimol/B3: 5.68945
Sterimol/B4: 10.2245	Sterimol/L: 19.0396

Surface and Volume Properties
Accessible surface: 729.688	Positive charged surface: 532.93	Negative charged surface: 196.758	Volume: 402
Hydrophobic surface: 590.41	Hydrophilic surface: 139.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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:

MMs03269798
PUBCHEM-ZINC05441003