MMsINC Database Search


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MMsINC code: MMs01363290

Type: Ionized
Formula: C₂₁H₂₄N₃OS+

SMILES:

s1cc(nc1-c1ccccc1)CC(=O)NCC([NH+](C)C)c1ccccc1

InChI:

InChI=1/C21H23N3OS/c1-24(2)19(16-9-5-3-6-10-16)14-22-20(25)13-18-15-26-21(23-18)17-11-7-4-8-12-17/h3-12,15,19H,13-14H2,1-2H3,(H,22,25)/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0598 kcal/mol

Physical Properties
Molecular Weight: 366.509 g/mol	logS: -4.94209	SlogP: 2.45007	Reactive groups: 0

Topological Properties
Globularity: 0.120387	Sterimol/B1: 2.44836	Sterimol/B2: 4.01808	Sterimol/B3: 5.10177
Sterimol/B4: 7.71389	Sterimol/L: 14.8226

Surface and Volume Properties
Accessible surface: 648.444	Positive charged surface: 415.633	Negative charged surface: 232.811	Volume: 370.625
Hydrophobic surface: 581.254	Hydrophilic surface: 67.19

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs01363289
ENAMINE-ZINC03310034