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MMsINC code: MMs02960869

Type: Ionized
Formula: C₂₁H₂₆N₅O₂S+

SMILES:

s1c2ncnc(N(C)c3ccccc3)c2c(C)c1C(=O)NCC[NH+]1CCOCC1

InChI:

InChI=1/C21H25N5O2S/c1-15-17-19(25(2)16-6-4-3-5-7-16)23-14-24-21(17)29-18(15)20(27)22-8-9-26-10-12-28-13-11-26/h3-7,14H,8-13H2,1-2H3,(H,22,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4478 kcal/mol

Physical Properties
Molecular Weight: 412.538 g/mol	logS: -5.2397	SlogP: 1.41252	Reactive groups: 0

Topological Properties
Globularity: 0.0673657	Sterimol/B1: 3.20395	Sterimol/B2: 5.22668	Sterimol/B3: 5.63876
Sterimol/B4: 6.6949	Sterimol/L: 18.0457

Surface and Volume Properties
Accessible surface: 677.862	Positive charged surface: 498.05	Negative charged surface: 177.49	Volume: 397
Hydrophobic surface: 537.881	Hydrophilic surface: 139.981

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:

MMs02960868
PUBCHEM-ZINC02926885