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MMsINC code: MMs01564443

Type: Ionized
Formula: C₁₉H₂₂N₅OS+

SMILES:

s1c2n(nc(c2cc1C(=O)NN=C1CC[NH+](CC1)C)C)-c1ccccc1

InChI:

InChI=1/C19H21N5OS/c1-13-16-12-17(18(25)21-20-14-8-10-23(2)11-9-14)26-19(16)24(22-13)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4177 kcal/mol

Physical Properties
Molecular Weight: 368.485 g/mol	logS: -4.74038	SlogP: 1.78972	Reactive groups: 0

Topological Properties
Globularity: 0.0263307	Sterimol/B1: 2.14073	Sterimol/B2: 3.12242	Sterimol/B3: 4.08375
Sterimol/B4: 9.95858	Sterimol/L: 18.2389

Surface and Volume Properties
Accessible surface: 651.834	Positive charged surface: 411.021	Negative charged surface: 235.976	Volume: 355.625
Hydrophobic surface: 531.227	Hydrophilic surface: 120.607

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01564442
ENAMINE-ZINC04922023