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MMsINC code: MMs00904554

Type: Ionized
Formula: C₁₉H₂₂N₅OS₂+

SMILES:

s1c(nnc1Sc1nc2c(cccc2)c(c1)C(=O)NCC[NH+]1CCCC1)C

InChI:

InChI=1/C19H21N5OS2/c1-13-22-23-19(26-13)27-17-12-15(14-6-2-3-7-16(14)21-17)18(25)20-8-11-24-9-4-5-10-24/h2-3,6-7,12H,4-5,8-11H2,1H3,(H,20,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0808 kcal/mol

Physical Properties
Molecular Weight: 400.551 g/mol	logS: -5.63245	SlogP: 1.95442	Reactive groups: 0

Topological Properties
Globularity: 0.0716518	Sterimol/B1: 2.15178	Sterimol/B2: 2.365	Sterimol/B3: 6.03259
Sterimol/B4: 11.7575	Sterimol/L: 16.1674

Surface and Volume Properties
Accessible surface: 676.263	Positive charged surface: 408.289	Negative charged surface: 262.691	Volume: 372.375
Hydrophobic surface: 568.552	Hydrophilic surface: 107.711

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

search links for this molecule:

Parent related molecule:

MMs00904553
CHEMDIV-ZINC03027179