MMsINC Database Search


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MMsINC code: MMs01248642

Type: Ionized
Formula: C₂₂H₂₆N₅O₂S+

SMILES:

S(=O)(=O)(c1c2nc3c(nc2n(CCC[NH+](C)C)c1N)cccc3)c1ccc(cc1)C

InChI:

InChI=1/C22H25N5O2S/c1-15-9-11-16(12-10-15)30(28,29)20-19-22(25-18-8-5-4-7-17(18)24-19)27(21(20)23)14-6-13-26(2)3/h4-5,7-12H,6,13-14,23H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0762 kcal/mol

Physical Properties
Molecular Weight: 424.549 g/mol	logS: -5.09229	SlogP: 2.10892	Reactive groups: 0

Topological Properties
Globularity: 0.0675945	Sterimol/B1: 2.56334	Sterimol/B2: 4.52605	Sterimol/B3: 6.07953
Sterimol/B4: 8.32189	Sterimol/L: 18.8117

Surface and Volume Properties
Accessible surface: 709.65	Positive charged surface: 482.767	Negative charged surface: 226.883	Volume: 404.75
Hydrophobic surface: 533.155	Hydrophilic surface: 176.495

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01248641
ENAMINE-ZINC02217905